Crystallography Open Database

Information card for entry 7114847

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Structure parameters

Chemical name	N,N-bis(2-pyridylmethyl)-beta-alanine-oxo-peroxovanadium perchlorate dihydrate
Formula	C15 H21 Cl N3 O11 V
Calculated formula	C15 H21 Cl N3 O11 V
SMILES	[V]1234(OO1)(=O)[O]=C(O)CC[N]3(Cc1cccc[n]41)Cc1cccc[n]21.Cl(=O)(=O)(=O)[O-].O.O
Title of publication	Towards hydroperoxovanadium complexes: the X-ray crystal structure of a peroxovanadium(v) complex containing a V(O2)(RCO2H)(H2O)2 cluster with hydrogen bond inter-linkages
Authors of publication	Časný, Marian; Rehder, Dieter
Journal of publication	Chemical Communications
Year of publication	2001
Journal issue	10
Pages of publication	921
a	31.612 ± 0.007 Å
b	7.1835 ± 0.0017 Å
c	21.29 ± 0.005 Å
α	90°
β	123.274 ± 0.004°
γ	90°
Cell volume	4042 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0553
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1005
Weighted residual factors for all reflections included in the refinement	0.1079
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7114847.cif
180262	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/48.	7114847.cif
118372	2014-06-30	cif/ Adding structures of 7114847 via cif-deposit CGI script.	7114847.cif