Crystallography Open Database

Information card for entry 4126147

Preview

Coordinates	4126147.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H78 B2 Cl2 Cu2 N4
Calculated formula	C60 H78 B2 Cl2 Cu2 N4
SMILES	[Cu]1(Cl)[B]2(=C3N(C=CN3c3c(cccc3C(C)C)C(C)C)c3c(cccc3C(C)C)C(C)C)[B]1([Cu]2Cl)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.c1ccccc1
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	14.58 ± 0.007 Å
b	16.059 ± 0.009 Å
c	24.981 ± 0.013 Å
α	90°
β	93.26 ± 0.04°
γ	90°
Cell volume	5840 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0816
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.1137
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	4126147.cif