Crystallography Open Database

Information card for entry 4332435

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Structure parameters

Formula	C30 H44 N2 O6 V
Calculated formula	C30 H44 N2 O6 V
SMILES	[V]123(Oc4c(O1)cccc4)(Oc1c(O2)cccc1)Oc1c(O3)cccc1.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC
Title of publication	Charge Distribution in Chromium and Vanadium Catecholato Complexes: X-ray Absorption Spectroscopic and Computational Studies
Authors of publication	Milsmann, Carsten; Levina, Aviva; Harris, Hugh H.; Foran, Garry J.; Turner, Peter; Lay, Peter A.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	12
Pages of publication	4743 - 4754
a	9.545 ± 0.003 Å
b	10.663 ± 0.003 Å
c	29.819 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	3034.9 ± 1.6 Å³
Cell temperature	25 ± 2 K
Ambient diffraction temperature	25 ± 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	0.1084
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.0828
Weighted residual factors for all reflections included in the refinement	0.0904
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4332435.cif
179427	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 4/33/24.	4332435.cif
98313	2014-01-30	cif/ Adding structures of 4332434, 4332435, 4332436 via cif-deposit CGI script.	4332435.cif