Crystallography Open Database

Information card for entry 4103773

Preview

Coordinates	4103773.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 N O6 V
Calculated formula	C13 H15 N O7 V
SMILES	[V]123(OC(=O)c4[n]3c(ccc4)C(=O)O1)([OH]C(C(O2)(C)C)(C)C)=O
Title of publication	Aerobic Oxidation of Pinacol by Vanadium(V) Dipicolinate Complexes: Evidence for Reduction to Vanadium(III)
Authors of publication	Susan K. Hanson; R. Tom Baker; John C. Gordon; Brian L. Scott; Andrew D. Sutton; David L. Thorn
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	428 - 429
a	6.2898 ± 0.0013 Å
b	16.096 ± 0.003 Å
c	14.357 ± 0.003 Å
α	90°
β	90.204 ± 0.003°
γ	90°
Cell volume	1453.5 ± 0.5 Å³
Cell temperature	141 ± 2 K
Ambient diffraction temperature	141 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0568
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0971
Weighted residual factors for all reflections included in the refinement	0.0998
Goodness-of-fit parameter for all reflections included in the refinement	1.528
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
178783 (current)	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 4/10/37.	4103773.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103773.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103773.cif
28242	2011-10-21	../uploads/cif-deposit/cod/cif Adding structures of 4103773 via cif-deposit CGI script.	4103773.cif