Crystallography Open Database

Information card for entry 4500899

Preview

Coordinates	4500899.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	ethoxo-(4-methoxysalicylaldehyde-4-phenylthiosemicarbazonato(2-))- oxo-vanadium(V)
Formula	C17 H18 N3 O4 S V
Calculated formula	C17 H18 N3 O4 S V
SMILES	[V]12(SC(Nc3ccccc3)=N[N]2=Cc2c(O1)cc(OC)cc2)(=O)OCC
Title of publication	Conformational Diversity of Thiosemicarbazonatovanadium(V) Complexes in the Solid State: From Polymorphism to Isostructurality
Authors of publication	Rubčić, Mirta; Milić, Dalibor; Pavlović, Gordana; Cindrić, Marina
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	12
Pages of publication	5227
a	7.2239 ± 0.0011 Å
b	9.693 ± 0.002 Å
c	13.592 ± 0.003 Å
α	87.323 ± 0.018°
β	86.732 ± 0.015°
γ	71.447 ± 0.017°
Cell volume	900.4 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1048
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1161
Weighted residual factors for all reflections included in the refinement	0.1303
Goodness-of-fit parameter for all reflections included in the refinement	0.886
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4500899.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500899.cif
34676	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500898, 4500899, 4500900, 4500901, 4500902, 4500903 via cif-deposit CGI script.	4500899.cif