Crystallography Open Database

Information card for entry 4329642

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Structure parameters

Formula	C41 H52 N O5 V
Calculated formula	C41 H52 N O5 V
SMILES	[V]12([n]3c(c4c(O1)c(cc(c4)C(C)(C)C)C(C)(C)C)cccc3c1cc(cc(c1O2)C(C)(C)C)C(C)(C)C)(=O)OCc1ccc(OC)cc1
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	13.606 ± 0.002 Å
b	19.171 ± 0.003 Å
c	14.294 ± 0.002 Å
α	90°
β	95.287 ± 0.002°
γ	90°
Cell volume	3712.6 ± 1 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	120 ± 1 K
Number of distinct elements	5
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	0.1042
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.0922
Weighted residual factors for all reflections included in the refinement	0.1099
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	4329642.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.	4329642.cif
78699	2013-04-02	cif/ Adding structures of 4329642 via cif-deposit CGI script.	4329642.cif