Crystallography Open Database

Information card for entry 4103696

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Structure parameters

Formula	C14 H17 N O6 S2 V
Calculated formula	C14 H17 N O6 S2 V
SMILES	[V]12([n]3c4c(O1)cccc4ccc3C(=O)O2)(=O)([O]=S(C)C)[O]=S(C)C
Title of publication	Mechanism of Alcohol Oxidation by Dipicolinate Vanadium(V): Unexpected Role of Pyridine
Authors of publication	Susan K. Hanson; R. Tom Baker; John C. Gordon; Brian L. Scott; L. A. "Pete" Silks; David L. Thorn
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	17804 - 17816
a	14.241 ± 0.005 Å
b	8.419 ± 0.003 Å
c	15.213 ± 0.005 Å
α	90°
β	112.926 ± 0.003°
γ	90°
Cell volume	1679.9 ± 1 Å³
Cell temperature	140 ± 1 K
Ambient diffraction temperature	140 ± 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	0.0476
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0967
Weighted residual factors for all reflections included in the refinement	0.1023
Goodness-of-fit parameter for all reflections included in the refinement	1.331
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4103696.cif
178782	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/36.	4103696.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103696.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103696.cif
26729	2011-09-24	../uploads/cif-deposit/cod/cif Adding structures of 4103696 via cif-deposit CGI script.	4103696.cif