Crystallography Open Database

Information card for entry 4331126

Preview

Coordinates	4331126.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H37 B N10 Ni O
Calculated formula	C33 H37 B N10 Ni O
SMILES	[Ni]12(N=O)=C3N([BH](N4N=CN(C=14)c1c(cc(cc1C)C)C)N1N=CN(C=21)c1c(cc(cc1C)C)C)N=CN3c1c(cc(cc1C)C)C
Title of publication	Tris(carbene)borate Ligands Featuring Imidazole-2-ylidene, Benzimidazol-2-ylidene, and 1,3,4-Triazol-2-ylidene Donors. Evaluation of Donor Properties in Four-Coordinate {NiNO}10 Complexes
Authors of publication	Salvador B. Muñoz; Wallace K. Foster; Hsiu-Jung Lin; Charles G. Margarit; Diane A. Dickie; Jeremy M. Smith
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	12660 - 12668
a	8.7177 ± 0.0017 Å
b	12.974 ± 0.003 Å
c	17.96 ± 0.004 Å
α	74.731 ± 0.004°
β	77.159 ± 0.004°
γ	72.128 ± 0.003°
Cell volume	1842.8 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0545
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.1013
Weighted residual factors for all reflections included in the refinement	0.1064
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
179414 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/11.	4331126.cif
80589	2013-04-08	cif/ Adding structures of 4331126 via cif-deposit CGI script.	4331126.cif