Crystallography Open Database

Information card for entry 1517124

Preview

Coordinates	1517124.cif

Structure parameters

Formula	C15 H16 Br2 Cl2 O4 V
Calculated formula	C15 H16 Br2 Cl2 O4 V
SMILES	Br[V]12345678(Br)([c]9([cH]1[cH]3[cH]5[cH]79)C(=O)OC)[c]1([cH]2[cH]4[cH]6[cH]81)C(=O)OC.ClCCl
Title of publication	Vanadocene and niobocene dihalides containing electron-withdrawing substituents in the cyclopentadienyl rings: Synthesis, characterization and cytotoxicity
Authors of publication	Iva Klepalova; Jan Honzicek; Jaromir Vinklarek; Zdenka Padelkova; Lucie Sebestova; Martina Rezacova
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	402
Pages of publication	109 - 115
a	10.841 ± 0.0006 Å
b	6.875 ± 0.0002 Å
c	12.0651 ± 0.0006 Å
α	90°
β	98.538 ± 0.005°
γ	90°
Cell volume	889.27 ± 0.07 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0369
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0698
Weighted residual factors for all reflections included in the refinement	0.0736
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
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.	1517124.cif
120390	2014-07-15	cif/ Adding structures of 1517124 via cif-deposit CGI script.	1517124.cif