Crystallography Open Database

Information card for entry 4310833

Preview

Coordinates	4310833.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H25 Cl Co N7 O4
Calculated formula	C9 H25 Cl Co N7 O4
SMILES	[Co]123(C)([NH2]CCC[NH]1CC[NH]2CCC[NH2]3)N=N#N.Cl(=O)(=O)(=O)[O-]
Title of publication	NMR Spectroscopic and X-ray Crystallographic Study of Methylcobalt(III) Compounds with Saturated Amine Ligands
Authors of publication	Pauli Kofod; Pernille Harris
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	2680 - 2688
a	10.145 ± 0.002 Å
b	22.277 ± 0.003 Å
c	13.07 ± 0.002 Å
α	90°
β	146.55 ± 0.03°
γ	90°
Cell volume	1628.2 ± 1.4 Å³
Cell temperature	122 ± 2 K
Ambient diffraction temperature	122 ± 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	0.0667
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.2037
Weighted residual factors for all reflections included in the refinement	0.2235
Goodness-of-fit parameter for all reflections included in the refinement	1.951
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179147 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/08.	4310833.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310833.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310833.cif
2325	2010-11-10	../uploads/cif-deposit/cod/cif Adding structures of 4310833 via cif-deposit CGI script.	4310833.cif