Crystallography Open Database

Information card for entry 4127123

Preview

Coordinates	4127123.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H72 B Co F4 N6
Calculated formula	C45 H72 B Co F4 N6
SMILES	[Co](=C1N(C=CN1C1CCCCC1)C1CCCCC1)(=C1N(C=CN1C1CCCCC1)C1CCCCC1)=C1N(C=CN1C1CCCCC1)C1CCCCC1.[B](F)(F)(F)[F-]
Title of publication	Bis(dinitrogen)cobalt(-I) Complexes with NHC Ligation: Synthesis, Characterization and Their Dinitrogen Functionalization Reactions Affording Side-On Bound Diazene Complexes.
Authors of publication	Gao, Yafei; Li, Guangyu; Deng, Liang
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
a	12.5874 ± 0.0018 Å
b	18.994 ± 0.003 Å
c	18.792 ± 0.003 Å
α	90°
β	96.575 ± 0.003°
γ	90°
Cell volume	4463.3 ± 1.2 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 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	0.0894
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.111
Weighted residual factors for all reflections included in the refinement	0.13
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
205978 (current)	2018-02-01	cif/ Adding structures of 4127118, 4127119, 4127120, 4127121, 4127122, 4127123, 4127124, 4127125, 4127126 via cif-deposit CGI script.	4127123.cif