Crystallography Open Database

Information card for entry 4071167

Preview

Coordinates	4071167.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H58 Br2 N6 Ni O2
Calculated formula	C60 H58 Br2 N6 Ni O2
SMILES	C1(N(c2ccccc2N1C(c1ccccc1)c1ccccc1)Cc1ccccc1)=[Ni](Br)(=C1N(c2ccccc2N1C(c1ccccc1)c1ccccc1)Cc1ccccc1)Br.C(=O)N(C)C.C(=O)N(C)C
Title of publication	Anagostic Interactions and Catalytic Activities of Sterically Bulky Benzannulated N-Heterocyclic Carbene Complexes of Nickel(II)
Authors of publication	Huynh, Han Vinh; Wong, Ling Rong; Ng, Pearly Shuyi
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	10
Pages of publication	2231
a	10.5341 ± 0.0005 Å
b	17.8161 ± 0.0008 Å
c	14.2407 ± 0.0007 Å
α	90°
β	94.987 ± 0.001°
γ	90°
Cell volume	2662.5 ± 0.2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.088
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1144
Weighted residual factors for all reflections included in the refinement	0.1283
Goodness-of-fit parameter for all reflections included in the refinement	0.993
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
178600 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/11.	4071167.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071167.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071167.cif
43083	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4071167 via cif-deposit CGI script.	4071167.cif