Structures published

[Cu(bpy2py))2OTf*2CH3CN

C₂₉H₂₁CuF₆N₅O₆S₂

Nippe, Michael Khnayzer, Rony S.Panetier, Julien A.Zee, David Z.Olaiya, Babatunde S.Head-Gordon, Martin Chang, Christopher J.Castellano, Felix N.Long, Jeffrey R.

Chemical Science (2013) 4, 10 3934

a=9.9247(6)Å b=13.1783(8)Å c=14.8490(9)Å

α=66.577(2)° β=80.638(2)° γ=81.873(2)°

[Zn(bpy2py)OTf)OTf*CH3CN

C₂₉H₂₁ZnF₆N₅O₆S₂

Nippe, Michael Khnayzer, Rony S.Panetier, Julien A.Zee, David Z.Olaiya, Babatunde S.Head-Gordon, Martin Chang, Christopher J.Castellano, Felix N.Long, Jeffrey R.

Chemical Science (2013) 4, 10 3934

a=9.8290(3)Å b=12.2969(3)Å c=13.4196(4)Å

α=92.8740(10)° β=91.8050(10)° γ=91.2320(10)°

[Co(bpy2pyCF3)OTf)OTf*5CH3CN

C₃₀H₂₀CoF₉N₅O₆S₂

Nippe, Michael Khnayzer, Rony S.Panetier, Julien A.Zee, David Z.Olaiya, Babatunde S.Head-Gordon, Martin Chang, Christopher J.Castellano, Felix N.Long, Jeffrey R.

Chemical Science (2013) 4, 10 3934

a=10.1178(2)Å b=10.1848(2)Å c=18.5692(4)Å

α=93.0600(10)° β=101.8380(10)° γ=106.5480(10)°

[Co(bpy2py)OTf)OTf*0.75CH3CN

C₂₉H₂₁CoF₆N₅O₆S₂

Nippe, Michael Khnayzer, Rony S.Panetier, Julien A.Zee, David Z.Olaiya, Babatunde S.Head-Gordon, Martin Chang, Christopher J.Castellano, Felix N.Long, Jeffrey R.

Chemical Science (2013) 4, 10 3934

a=9.8107(3)Å b=12.2952(3)Å c=13.4212(4)Å

α=93.2350(10)° β=91.8140(10)° γ=91.3500(10)°

[Ni(bpy2py)(CH3CN)]1.5PF60.5BF4*Et2O

C₂₇H₂₁B_0.50NiF₁₁P_1.5

Nippe, Michael Khnayzer, Rony S.Panetier, Julien A.Zee, David Z.Olaiya, Babatunde S.Head-Gordon, Martin Chang, Christopher J.Castellano, Felix N.Long, Jeffrey R.

Chemical Science (2013) 4, 10 3934

a=11.605(3)Å b=26.456(6)Å c=12.584(3)Å

α=90.00° β=114.443(3)° γ=90.00°

Jwj279

C₃₀H_32.5F₆N₆O₁₀S₂Zn

Jurss, Jonah W.Khnayzer, Rony S.Panetier, Julien A.El Roz, Karim A.Nichols, Eva M.Head-Gordon, Martin Long, Jeffrey R.Castellano, Felix N.Chang, Christopher J.

Chem. Sci. (2015) 6, 8 4954

a=11.0677(5)Å b=13.3087(6)Å c=13.5558(6)Å

α=71.5910(10)° β=78.6680(10)° γ=67.2350(10)°

Jwj280

C₂₉H_27.5CoF₆N₇O_9.25S₂

Jurss, Jonah W.Khnayzer, Rony S.Panetier, Julien A.El Roz, Karim A.Nichols, Eva M.Head-Gordon, Martin Long, Jeffrey R.Castellano, Felix N.Chang, Christopher J.

Chem. Sci. (2015) 6, 8 4954

a=13.2461(4)Å b=20.9848(6)Å c=26.9609(8)Å

α=111.3610(10)° β=96.7130(10)° γ=94.4550(10)°

Jwj274

C₃₀H₂₆CoF₆N₆O₇S₂

Jurss, Jonah W.Khnayzer, Rony S.Panetier, Julien A.El Roz, Karim A.Nichols, Eva M.Head-Gordon, Martin Long, Jeffrey R.Castellano, Felix N.Chang, Christopher J.

Chem. Sci. (2015) 6, 8 4954

a=11.0341(4)Å b=12.5779(4)Å c=13.0044(5)Å

α=82.865(2)° β=88.796(2)° γ=66.687(2)°

Jwj284

C₂₉H₃₅F₆N₇O₁₂S₂Zn

Jurss, Jonah W.Khnayzer, Rony S.Panetier, Julien A.El Roz, Karim A.Nichols, Eva M.Head-Gordon, Martin Long, Jeffrey R.Castellano, Felix N.Chang, Christopher J.

Chem. Sci. (2015) 6, 8 4954

a=13.0156(7)Å b=12.7488(7)Å c=22.3963(12)Å

α=90.00° β=92.2940(10)° γ=90.00°

Jwj273

C₃₆H₄₂CoF₆N₆O₁₁S₂

Jurss, Jonah W.Khnayzer, Rony S.Panetier, Julien A.El Roz, Karim A.Nichols, Eva M.Head-Gordon, Martin Long, Jeffrey R.Castellano, Felix N.Chang, Christopher J.

Chem. Sci. (2015) 6, 8 4954

a=12.4657(11)Å b=15.6171(14)Å c=21.3160(19)Å

α=90.00° β=91.0470(10)° γ=90.00°

Jwj278

C₃₀H₃₀F₆N₆O₁₁S₂Zn

Jurss, Jonah W.Khnayzer, Rony S.Panetier, Julien A.El Roz, Karim A.Nichols, Eva M.Head-Gordon, Martin Long, Jeffrey R.Castellano, Felix N.Chang, Christopher J.

Chem. Sci. (2015) 6, 8 4954

a=14.707(3)Å b=21.388(4)Å c=25.657(5)Å

α=67.683(3)° β=75.282(3)° γ=89.683(3)°

C₂₈₈H₂₈₈O₁₀₈Pd₁₂Zn₁₂

Teo, Jesse M.Coghlan, Campbell J.Evans, Jack D.Tsivion, Ehud Head-Gordon, Martin Sumby, Christopher J.Doonan, Christian J.

Chemical communications (Cambridge, England) (2016) 52, 2 276-279

a=28.935(4)Å b=28.935(4)Å c=41.164(8)Å

α=90° β=90° γ=90°

C₂₈₈H₂₈₈Cu₁₂O₁₀₈Pd₁₂

Teo, Jesse M.Coghlan, Campbell J.Evans, Jack D.Tsivion, Ehud Head-Gordon, Martin Sumby, Christopher J.Doonan, Christian J.

Chemical communications (Cambridge, England) (2016) 52, 2 276-279

a=28.980(4)Å b=28.980(4)Å c=40.961(8)Å

α=90° β=90° γ=90°

C₂₈₈H₂₈₈Ni₁₂O₁₀₈Pd₁₂

Teo, Jesse M.Coghlan, Campbell J.Evans, Jack D.Tsivion, Ehud Head-Gordon, Martin Sumby, Christopher J.Doonan, Christian J.

Chemical communications (Cambridge, England) (2016) 52, 2 276-279

a=29.174(4)Å b=29.174(4)Å c=41.296(8)Å

α=90° β=90° γ=90°

C₅₈H₇₂Fe₂N₂Si_2,2(C₇H₈)

Witzke, Ryan J.Hait, Diptarka Chakarawet, Khetpakorn Head-Gordon, Martin Tilley, T. Don

ACS Catalysis (2020) 7800

a=14.1589(9)Å b=20.1568(13)Å c=10.7730(6)Å

α=90° β=96.224(3)° γ=90°

RJW_2_139

C₅₈H₇₂Fe₂N₂Si_2,C₄H₁₀O

Witzke, Ryan J.Hait, Diptarka Chakarawet, Khetpakorn Head-Gordon, Martin Tilley, T. Don

ACS Catalysis (2020) 7800

a=12.1310(7)Å b=12.8600(7)Å c=18.9741(11)Å

α=89.7750(10)° β=87.9100(10)° γ=85.7410(10)°

C₂₁H₃₆FeNSi

Witzke, Ryan J.Hait, Diptarka Chakarawet, Khetpakorn Head-Gordon, Martin Tilley, T. Don

ACS Catalysis (2020) 7800

a=22.1414(16)Å b=11.2865(9)Å c=17.5402(14)Å

α=90° β=90° γ=90°

2,5-di-t-butylphenalenium perfluorotetraphenylborate

C₄₅H₂₅BF₂₀

V. Zaitsev S. V. Rosokha M. Head-Gordon J. K. Kochi

Journal of Organic Chemistry (2006) 71, 520-526

a=11.5028(7)Å b=11.8189(7)Å c=17.3610(10)Å

α=103.0290(10)° β=98.3660(10)° γ=112.7920(10)°

2,5-ditertbutylphenalene"

C₂₁H₂₆

V. Zaitsev S. V. Rosokha M. Head-Gordon J. K. Kochi

Journal of Organic Chemistry (2006) 71, 520-526

a=15.4353(12)Å b=10.5395(7)Å c=21.014(2)Å

α=90.00° β=90.00° γ=90.00°

DBPhen B(C6F5)4

C₂₁H_25,C₂₄BF₂₀

V. Zaitsev S. V. Rosokha M. Head-Gordon J. K. Kochi

Journal of Organic Chemistry (2006) 71, 520-526

a=14.6171(10)Å b=15.4337(12)Å c=17.8177(14)Å

α=90.00° β=92.162(2)° γ=90.00°

1,2-bis(3,8-di-t-butylphenalen-1-ylidene)etane

C₄₆H₅₄Cl₄

V. Zaitsev S. V. Rosokha M. Head-Gordon J. K. Kochi

Journal of Organic Chemistry (2006) 71, 520-526

a=11.9777(9)Å b=15.4966(12)Å c=11.5901(9)Å

α=90.00° β=113.023(2)° γ=90.00°

Cyb5dmb

C₃₂H₄₂N₂Yb

Corwin H. Booth Daniel Kazhdan Evan L. Werkema Marc D. Walter Wayne W. Lukens Eric D. Bauer Yung-Jin Hu Laurent Maron Odile Eisenstein Martin Head-Gordon Richard A. Andersen

Journal of the American Chemical Society (2010) 132, 17537-17549

a=18.0976(18)Å b=15.9940(16)Å c=19.676(2)Å

α=90.00° β=90.00° γ=90.00°

C₃₂H₄₂N₂Yb

Corwin H. Booth Daniel Kazhdan Evan L. Werkema Marc D. Walter Wayne W. Lukens Eric D. Bauer Yung-Jin Hu Laurent Maron Odile Eisenstein Martin Head-Gordon Richard A. Andersen

Journal of the American Chemical Society (2010) 132, 17537-17549

a=23.847(2)Å b=15.1770(15)Å c=31.291(3)Å

α=90.00° β=90.00° γ=90.00°

C₃₈H₄₈N₂Yb

Corwin H. Booth Daniel Kazhdan Evan L. Werkema Marc D. Walter Wayne W. Lukens Eric D. Bauer Yung-Jin Hu Laurent Maron Odile Eisenstein Martin Head-Gordon Richard A. Andersen

Journal of the American Chemical Society (2010) 132, 17537-17549

a=14.127(1)Å b=15.283(1)Å c=15.312(1)Å

α=90° β=92.180(2)° γ=90°

C₃₁H₄₀N₂Yb

Corwin H. Booth Daniel Kazhdan Evan L. Werkema Marc D. Walter Wayne W. Lukens Eric D. Bauer Yung-Jin Hu Laurent Maron Odile Eisenstein Martin Head-Gordon Richard A. Andersen

Journal of the American Chemical Society (2010) 132, 17537-17549

a=15.924(2)Å b=16.524(3)Å c=20.318(3)Å

α=90° β=90° γ=90°

C₇₃H₅₀F₁₂Mo₂N₁₆O₁₂S₄

Eric J. Sundstrom Xinzheng Yang V. Sara Thoi Hemamala I. Karunadasa Christopher J. Chang Jeffrey R. Long Martin Head-Gordon

Journal of the American Chemical Society (2012) 134, 5233-5242

a=12.4356(6)Å b=15.7501(8)Å c=20.2185(10)Å

α=90.00° β=90.681(2)° γ=90.00°

?

C₄HCoO₃

Kapelewski, Matthew T.Geier, Stephen J.Hudson, Matthew R.Stück, David Mason, Jarad A.Nelson, Jocienne N.Xiao, Dianne J.Hulvey, Zeric Gilmour, Elizabeth FitzGerald, Stephen A.Head-Gordon, Martin Brown, Craig M.Long, Jeffrey R.

Journal of the American Chemical Society (2014) 136, 34 12119

a=25.8734(23)Å b=25.8734Å c=6.7677(9)Å

α=90.0° β=90.0° γ=120.0°

?

C₄HD_3.85NiO₃

Kapelewski, Matthew T.Geier, Stephen J.Hudson, Matthew R.Stück, David Mason, Jarad A.Nelson, Jocienne N.Xiao, Dianne J.Hulvey, Zeric Gilmour, Elizabeth FitzGerald, Stephen A.Head-Gordon, Martin Brown, Craig M.Long, Jeffrey R.

Journal of the American Chemical Society (2014) 136, 34 12119

a=25.776(5)Å b=25.776Å c=6.7544(17)Å

α=90.0° β=90.0° γ=120.0°

?

C₄HD_1.97NiO₃

Kapelewski, Matthew T.Geier, Stephen J.Hudson, Matthew R.Stück, David Mason, Jarad A.Nelson, Jocienne N.Xiao, Dianne J.Hulvey, Zeric Gilmour, Elizabeth FitzGerald, Stephen A.Head-Gordon, Martin Brown, Craig M.Long, Jeffrey R.

Journal of the American Chemical Society (2014) 136, 34 12119

a=25.749(4)Å b=25.749Å c=6.7390(12)Å

α=90.0° β=90.0° γ=120.0°

?

C₄HCoO₃

Kapelewski, Matthew T.Geier, Stephen J.Hudson, Matthew R.Stück, David Mason, Jarad A.Nelson, Jocienne N.Xiao, Dianne J.Hulvey, Zeric Gilmour, Elizabeth FitzGerald, Stephen A.Head-Gordon, Martin Brown, Craig M.Long, Jeffrey R.

Journal of the American Chemical Society (2014) 136, 34 12119

a=25.8902(7)Å b=25.8902Å c=6.79046(29)Å

α=90.0° β=90.0° γ=120.0°

?

C₄HD_5.77NiO₃

Kapelewski, Matthew T.Geier, Stephen J.Hudson, Matthew R.Stück, David Mason, Jarad A.Nelson, Jocienne N.Xiao, Dianne J.Hulvey, Zeric Gilmour, Elizabeth FitzGerald, Stephen A.Head-Gordon, Martin Brown, Craig M.Long, Jeffrey R.

Journal of the American Chemical Society (2014) 136, 34 12119

a=25.802(5)Å b=25.802Å c=6.7613(17)Å

α=90.0° β=90.0° γ=120.0°

?

C₄HNiO₃

Kapelewski, Matthew T.Geier, Stephen J.Hudson, Matthew R.Stück, David Mason, Jarad A.Nelson, Jocienne N.Xiao, Dianne J.Hulvey, Zeric Gilmour, Elizabeth FitzGerald, Stephen A.Head-Gordon, Martin Brown, Craig M.Long, Jeffrey R.

Journal of the American Chemical Society (2014) 136, 34 12119

a=25.797(5)Å b=25.797Å c=6.7292(17)Å

α=90.0° β=90.0° γ=120.0°

?

C₄HCoD_1.69O₃

Kapelewski, Matthew T.Geier, Stephen J.Hudson, Matthew R.Stück, David Mason, Jarad A.Nelson, Jocienne N.Xiao, Dianne J.Hulvey, Zeric Gilmour, Elizabeth FitzGerald, Stephen A.Head-Gordon, Martin Brown, Craig M.Long, Jeffrey R.

Journal of the American Chemical Society (2014) 136, 34 12119

a=25.8419(17)Å b=25.8419Å c=6.7810(7)Å

α=90.0° β=90.0° γ=120.0°

?

C₄HCoD_4.92O₃

Kapelewski, Matthew T.Geier, Stephen J.Hudson, Matthew R.Stück, David Mason, Jarad A.Nelson, Jocienne N.Xiao, Dianne J.Hulvey, Zeric Gilmour, Elizabeth FitzGerald, Stephen A.Head-Gordon, Martin Brown, Craig M.Long, Jeffrey R.

Journal of the American Chemical Society (2014) 136, 34 12119

a=25.8781(10)Å b=25.8781Å c=6.88197(33)Å

α=90.0° β=90.0° γ=120.0°

?

C₄HCoD_5.63O₃

Kapelewski, Matthew T.Geier, Stephen J.Hudson, Matthew R.Stück, David Mason, Jarad A.Nelson, Jocienne N.Xiao, Dianne J.Hulvey, Zeric Gilmour, Elizabeth FitzGerald, Stephen A.Head-Gordon, Martin Brown, Craig M.Long, Jeffrey R.

Journal of the American Chemical Society (2014) 136, 34 12119

a=25.8923(17)Å b=25.8923Å c=6.8115(6)Å

α=90.0° β=90.0° γ=120.0°

?

C₄HCoD_3.47O₃

Kapelewski, Matthew T.Geier, Stephen J.Hudson, Matthew R.Stück, David Mason, Jarad A.Nelson, Jocienne N.Xiao, Dianne J.Hulvey, Zeric Gilmour, Elizabeth FitzGerald, Stephen A.Head-Gordon, Martin Brown, Craig M.Long, Jeffrey R.

Journal of the American Chemical Society (2014) 136, 34 12119

a=25.8826(10)Å b=25.8826Å c=6.8030(4)Å

α=90.0° β=90.0° γ=120.0°

?

C₄HCoD_3.73O₃

Kapelewski, Matthew T.Geier, Stephen J.Hudson, Matthew R.Stück, David Mason, Jarad A.Nelson, Jocienne N.Xiao, Dianne J.Hulvey, Zeric Gilmour, Elizabeth FitzGerald, Stephen A.Head-Gordon, Martin Brown, Craig M.Long, Jeffrey R.

Journal of the American Chemical Society (2014) 136, 34 12119

a=25.8806(17)Å b=25.8806Å c=6.8038(6)Å

α=90.0° β=90.0° γ=120.0°

?

C₄HCoD_2.37O₃

Kapelewski, Matthew T.Geier, Stephen J.Hudson, Matthew R.Stück, David Mason, Jarad A.Nelson, Jocienne N.Xiao, Dianne J.Hulvey, Zeric Gilmour, Elizabeth FitzGerald, Stephen A.Head-Gordon, Martin Brown, Craig M.Long, Jeffrey R.

Journal of the American Chemical Society (2014) 136, 34 12119

a=25.8518(12)Å b=25.8518Å c=6.7881(5)Å

α=90.0° β=90.0° γ=120.0°

?

C₄HCoD_1.59O₃

Kapelewski, Matthew T.Geier, Stephen J.Hudson, Matthew R.Stück, David Mason, Jarad A.Nelson, Jocienne N.Xiao, Dianne J.Hulvey, Zeric Gilmour, Elizabeth FitzGerald, Stephen A.Head-Gordon, Martin Brown, Craig M.Long, Jeffrey R.

Journal of the American Chemical Society (2014) 136, 34 12119

a=25.8707(10)Å b=25.8707Å c=6.8687(4)Å

α=90.0° β=90.0° γ=120.0°

?

C₄HCoD_2.71O₃

Kapelewski, Matthew T.Geier, Stephen J.Hudson, Matthew R.Stück, David Mason, Jarad A.Nelson, Jocienne N.Xiao, Dianne J.Hulvey, Zeric Gilmour, Elizabeth FitzGerald, Stephen A.Head-Gordon, Martin Brown, Craig M.Long, Jeffrey R.

Journal of the American Chemical Society (2014) 136, 34 12119

a=25.8521(18)Å b=25.8521Å c=6.7898(7)Å

α=90.0° β=90.0° γ=120.0°

?

C₄HCoD_4.49O₃

Kapelewski, Matthew T.Geier, Stephen J.Hudson, Matthew R.Stück, David Mason, Jarad A.Nelson, Jocienne N.Xiao, Dianne J.Hulvey, Zeric Gilmour, Elizabeth FitzGerald, Stephen A.Head-Gordon, Martin Brown, Craig M.Long, Jeffrey R.

Journal of the American Chemical Society (2014) 136, 34 12119

a=25.9008(11)Å b=25.9008Å c=6.8104(4)Å

α=90.0° β=90.0° γ=120.0°

Co(S2PhBr2)2

C₅₆H₃₂Br₈Co₂S₈

Letko, Christopher S.Panetier, Julien A.Head-Gordon, Martin Tilley, T. Don

Journal of the American Chemical Society (2014) 136, 26 9364-9376

a=12.2745(5)Å b=16.2308(6)Å c=16.6941(7)Å

α=62.182(2)° β=75.337(2)° γ=79.711(2)°

C₅₆H₃₂Br₈Co₂S_8,C₁₆H₃₆N

Letko, Christopher S.Panetier, Julien A.Head-Gordon, Martin Tilley, T. Don

Journal of the American Chemical Society (2014) 136, 26 9364-9376

a=10.5253(6)Å b=11.7370(6)Å c=16.2361(9)Å

α=106.109(2)° β=106.605(2)° γ=91.902(2)°

C₂₈H₁₆Br₄CoS_4,2(C₁₆H₃₆N)

Letko, Christopher S.Panetier, Julien A.Head-Gordon, Martin Tilley, T. Don

Journal of the American Chemical Society (2014) 136, 26 9364-9376

a=17.0015(10)Å b=20.7933(11)Å c=18.6110(9)Å

α=90.00° β=108.792(3)° γ=90.00°

C₃₂H₂₂CoF₄K₂N₂S₄

Letko, Christopher S.Panetier, Julien A.Head-Gordon, Martin Tilley, T. Don

Journal of the American Chemical Society (2014) 136, 26 9364-9376

a=35.357(2)Å b=5.8724(4)Å c=18.3834(16)Å

α=90.00° β=120.376(8)° γ=90.00°

C₂₈H₁₆CoF₄S_4,2(C₁₆H₃₆N)

Letko, Christopher S.Panetier, Julien A.Head-Gordon, Martin Tilley, T. Don

Journal of the American Chemical Society (2014) 136, 26 9364-9376

a=8.1573(3)Å b=13.8820(5)Å c=14.4088(5)Å

α=85.314(2)° β=87.963(2)° γ=77.283(2)°

C₃₂H₂₈CoO₄S_4,C₁₆H₃₆N

Letko, Christopher S.Panetier, Julien A.Head-Gordon, Martin Tilley, T. Don

Journal of the American Chemical Society (2014) 136, 26 9364-9376

a=9.1467(6)Å b=9.7853(6)Å c=53.773(3)Å

α=90.00° β=93.5810(10)° γ=90.00°

2(C₁₄H₈Br₂Co_0.5S₂)_,C₄H₈O_,0.5(C₄O)_,C₁₆H₃₆N

Letko, Christopher S.Panetier, Julien A.Head-Gordon, Martin Tilley, T. Don

Journal of the American Chemical Society (2014) 136, 26 9364-9376

a=8.9456(5)Å b=17.3494(11)Å c=18.6580(12)Å

α=112.136(3)° β=103.601(3)° γ=93.658(3)°

?

C₄H_2.05CoO₃

Kapelewski, Matthew T.Geier, Stephen J.Hudson, Matthew R.Stück, David Mason, Jarad A.Nelson, Jocienne N.Xiao, Dianne J.Hulvey, Zeric Gilmour, Elizabeth FitzGerald, Stephen A.Head-Gordon, Martin Brown, Craig M.Long, Jeffrey R.

Journal of the American Chemical Society (2014) 136, 34 12119

a=25.8595(10)Å b=25.8595Å c=6.7766(4)Å

α=90.0° β=90.0° γ=120.0°

Total: 49