Crystallography Open Database

Information card for entry 4126145

Preview

Coordinates	4126145.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H72 B2 Cl3 Cu3 N4
Calculated formula	C54 H72 B2 Cl3 Cu3 N4
SMILES	[B]123(=C4N(C=CN4c4c(cccc4C(C)C)C(C)C)c4c(cccc4C(C)C)C(C)C)[Cu]4(Cl)[Cu]51(Cl)[B]24(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[Cu]35Cl
Title of publication	Strongly Phosphorescent Transition Metal π-Complexes of Boron-Boron Triple Bonds.
Authors of publication	Braunschweig, Holger; Dellermann, Theresa; Dewhurst, Rian D.; Hupp, Benjamin; Kramer, Thomas; Mattock, James D.; Mies, Jan; Phukan, Ashwini K.; Steffen, Andreas; Vargas, Alfredo
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	13
Pages of publication	4887 - 4893
a	14.408 ± 0.003 Å
b	15.791 ± 0.004 Å
c	24.221 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5510.7 ± 1.9 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	6
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0422
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.084
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
197281 (current)	2017-06-04	cif/ Adding structures of 4126145, 4126146, 4126147 via cif-deposit CGI script.	4126145.cif