Crystallography Open Database

Information card for entry 4330906

Preview

Coordinates	4330906.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H48 N8 O22 V6
Calculated formula	C44 H48 N8 O22 V6
SMILES	c12ccccc2C2=[N]3[N](=C(C)O[V]3(O1)(OCC)=O)[V]1([N]3[N]4[V]5(Oc6ccccc6C=4O1)(OC=3C)([O]([V]13([N]4[N]([V]6([N]7=C(C)O[V]8([N]7=C(c7c(cccc7)O8)O6)(OCC)=O)(OC=4c4c(O1)cccc4)=O)=C(O3)C)([O]5CC)=O)CC)=O)(O2)=O
Title of publication	A Hexanuclear Mixed-Valence Oxovanadium(IV,V) Complex as a Highly Efficient Alkane Oxidation Catalyst
Authors of publication	Manas Sutradhar; Marina V. Kirillova; M. Fátima C. Guedes da Silva; Luísa M. D. R. S. Martins; Armando J. L. Pombeiro
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	11229 - 11231
a	8.1285 ± 0.0014 Å
b	10.733 ± 0.002 Å
c	16.031 ± 0.003 Å
α	94.249 ± 0.005°
β	100.947 ± 0.007°
γ	104.481 ± 0.007°
Cell volume	1318.6 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2398
Residual factor for significantly intense reflections	0.0788
Weighted residual factors for significantly intense reflections	0.1767
Weighted residual factors for all reflections included in the refinement	0.2659
Goodness-of-fit parameter for all reflections included in the refinement	0.948
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179412 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/09.	4330906.cif
80366	2013-04-07	cif/ Adding structures of 4330906 via cif-deposit CGI script.	4330906.cif