Crystallography Open Database

Information card for entry 1512832

Preview

Coordinates	1512832.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H22 F6 O9 S2 V
Calculated formula	C16 H22 F6 O9 S2 V
SMILES	C1CCCO1.[OH2][V]12345678([OH2])([cH]9[cH]7[cH]4[cH]1[cH]89)[cH]1[cH]5[cH]3[cH]2[cH]61.[O-]S(=O)(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F
Title of publication	Bis(aqua)bis(eta5-cyclopentadienyl)vanadium(IV) bis(trifluoromethanesulfonate) tetrahydrofuran solvate: Synthesis and characterization
Authors of publication	Theocharis C. Stamatatos; Spyros P. Perlepes; Catherine P. Raptopoulou; Aris Terzis; Nikolaos Klouras
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	394
Pages of publication	747 - 751
a	8.1577 ± 0.0001 Å
b	21.0261 ± 0.0003 Å
c	13.4999 ± 0.0002 Å
α	90°
β	90.936 ± 0.001°
γ	90°
Cell volume	2315.26 ± 0.06 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	6
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	0.043
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1044
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512832.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512832.cif
90979	2013-11-22	cif/ Adding structures of 1512832 via cif-deposit CGI script.	1512832.cif