Crystallography Open Database

Information card for entry 4328081

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Structure parameters

Common name	NCr(NiPr2)2(NCS)
Formula	C13 H28 Cr N4 S
Calculated formula	C13 H28 Cr N4 S
SMILES	[Cr](N(C(C)C)C(C)C)(N=C=S)(N(C(C)C)C(C)C)#N
Title of publication	Evaluation of Donor and Steric Properties of Anionic Ligands on High Valent Transition Metals
Authors of publication	Stephen A. DiFranco; Nicholas A. Maciulis; Richard J. Staples; Rami J. Batrice; Aaron L. Odom
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	1187 - 1200
a	7.3242 ± 0.0018 Å
b	13.727 ± 0.003 Å
c	18.375 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1847.4 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0459
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0713
Weighted residual factors for all reflections included in the refinement	0.0767
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4328081.cif
179383	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/80.	4328081.cif
77025	2013-03-22	cif/ Adding structures of 4328081 via cif-deposit CGI script.	4328081.cif