Crystallography Open Database

Information card for entry 4330969

Preview

Coordinates	4330969.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H27 Cr N Na O6
Calculated formula	C15 H27 Cr N Na O6
SMILES	[C@@H]12[C@@H](CCCC1)O[Cr]1(O2)(O[C@H]2[C@H](CCCC2)O1)=O.C(=O)N(C)C.[Na+]
Title of publication	Synthesis and Characterization of a Chromium(V) cis-1,2-Cyclohexanediolato Complex: A Model of Reactive Intermediates in Chromium-Induced Cancers
Authors of publication	Ruben Bartholomäus; Klaus Harms; Aviva Levina; Peter A. Lay
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	11238 - 11240
a	6.1363 ± 0.0013 Å
b	15.109 ± 0.004 Å
c	9.7475 ± 0.0017 Å
α	90°
β	94.37 ± 0.015°
γ	90°
Cell volume	901.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1704
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.1151
Weighted residual factors for all reflections included in the refinement	0.1494
Goodness-of-fit parameter for all reflections included in the refinement	0.799
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
179412 (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 4/33/09.	4330969.cif
80429	2013-04-07	cif/ Adding structures of 4330969 via cif-deposit CGI script.	4330969.cif