Crystallography Open Database

Information card for entry 4333006

Preview

Coordinates	4333006.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17.5 H25 Cl N2 Ni O2
Calculated formula	C17.5 H25 Cl N2 Ni O2
Title of publication	Steric Effects in the Aerobic Oxidation of π-Allylnickel(II) Complexes withN-Heterocyclic Carbenes
Authors of publication	Dible, Benjamin R.; Sigman, Matthew S.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	20
Pages of publication	8430 - 8441
a	12.5757 ± 0.0004 Å
b	10.2031 ± 0.0002 Å
c	15.6864 ± 0.0004 Å
α	90°
β	113.661 ± 0.001°
γ	90°
Cell volume	1843.54 ± 0.08 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 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	0.0543
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0971
Weighted residual factors for all reflections included in the refinement	0.1057
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4333006.cif
98702	2014-01-30	cif/ Adding structures of 4333006 via cif-deposit CGI script.	4333006.cif