Crystallography Open Database

Information card for entry 4329640

Preview

Structure parameters

Formula	C52 H76 N4 O8 V2
Calculated formula	C52 H76 N4 O8 V2
SMILES	c12cc(c(cc1C[N]1([V]3(=O)(O2)([O](c2c(C1)cc(c(c2)C)C)[V]12([N](Cc4c(cc(c(c4)C)C)O1)(CCC)Cc1cc(c(cc1[O]32)C)C)(=O)[OH]C(C)C)[OH]C(C)C)CCC)C)C.N#CC.N#CC
Title of publication	Aerobic Oxidation Reactions Catalyzed by Vanadium Complexes of Bis(Phenolate) Ligands
Authors of publication	Guoqi Zhang; Brian L. Scott; Ruilian Wu; L. A. Pete Silks; Susan K. Hanson
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	7354 - 7361
a	10.437 ± 0.002 Å
b	10.557 ± 0.002 Å
c	12.651 ± 0.003 Å
α	98.926 ± 0.003°
β	110.301 ± 0.002°
γ	96.924 ± 0.003°
Cell volume	1268.4 ± 0.5 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	120 ± 1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0771
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.121
Weighted residual factors for all reflections included in the refinement	0.1352
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4329640.cif
179399	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 4/32/96.	4329640.cif
78697	2013-04-02	cif/ Adding structures of 4329640 via cif-deposit CGI script.	4329640.cif