Crystallography Open Database

Information card for entry 7021836

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Structure parameters

Formula	C20 H13 N2 O7 V
Calculated formula	C20 H13 N2 O7 V
SMILES	[V]123([O]=C(N(O1)c1ccccc1)c1ccccc1)(OC(=O)c1[n]3c(ccc1)C(=O)O2)=O
Title of publication	Synthesis, structural characterization, VHPO mimicking peroxidative bromination and DNA nuclease activity of oxovanadium(v) complexes.
Authors of publication	Patra, Swarup; Chatterjee, Suparna; Si, Tapan Kr; Mukherjea, Kalyan K.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	37
Pages of publication	13425 - 13435
a	12.3056 ± 0.0003 Å
b	6.0449 ± 0.0002 Å
c	26.4794 ± 0.0006 Å
α	90°
β	102.664 ± 0.002°
γ	90°
Cell volume	1921.78 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0606
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.1019
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7021836.cif
179923	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/18.	7021836.cif
88370	2013-09-06	cif/ Adding structures of 7021835, 7021836 via cif-deposit CGI script.	7021836.cif