Crystallography Open Database

Information card for entry 1517125

Preview

Coordinates	1517125.cif

Structure parameters

Formula	C24 H18 Cl2 Nb O4
Calculated formula	C24 H18 Cl2 Nb O4
SMILES	[Nb]12345678(Cl)(Cl)([cH]9[c]1([cH]6[cH]5[cH]39)C(=O)Oc1ccccc1)[c]1([cH]4[cH]7[cH]2[cH]81)C(=O)Oc1ccccc1
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	6.557 ± 0.0005 Å
b	30.1549 ± 0.0016 Å
c	11.261 ± 0.0012 Å
α	90°
β	105.304 ± 0.007°
γ	90°
Cell volume	2147.6 ± 0.3 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0684
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.118
Goodness-of-fit parameter for all reflections included in the refinement	1.17
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.	1517125.cif
120391	2014-07-15	cif/ Adding structures of 1517125 via cif-deposit CGI script.	1517125.cif