Crystallography Open Database

Information card for entry 4333007

Preview

Coordinates	4333007.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H25 Cl N2 Ni
Calculated formula	C14 H25 Cl N2 Ni
SMILES	[Ni]12(Cl)(=C3N(C(C)(C)C)C=CN3C(C)(C)C)[CH2]=[CH]1C2
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	10.9968 ± 0.0003 Å
b	9.6424 ± 0.0003 Å
c	14.3616 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1522.84 ± 0.07 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0279
Residual factor for significantly intense reflections	0.024
Weighted residual factors for significantly intense reflections	0.0521
Weighted residual factors for all reflections included in the refinement	0.0539
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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.	4333007.cif
98703	2014-01-30	cif/ Adding structures of 4333007 via cif-deposit CGI script.	4333007.cif