Crystallography Open Database

Information card for entry 4333008

Preview

Coordinates	4333008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H32 Cl2 N4 Ni
Calculated formula	C34 H32 Cl2 N4 Ni
SMILES	[Ni](Cl)(Cl)(=C1N(c2ccc(cc2)C)C=CN1c1ccc(cc1)C)=C1N(c2ccc(cc2)C)C=CN1c1ccc(cc1)C
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	10.0381 ± 0.0002 Å
b	12.4276 ± 0.0003 Å
c	13.204 ± 0.0005 Å
α	91.5563 ± 0.0012°
β	111.478 ± 0.0016°
γ	102.877 ± 0.0016°
Cell volume	1483.49 ± 0.08 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0685
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1028
Weighted residual factors for all reflections included in the refinement	0.1201
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
179433 (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 4/33/30.	4333008.cif
98704	2014-01-30	cif/ Adding structures of 4333008 via cif-deposit CGI script.	4333008.cif