Crystallography Open Database

Information card for entry 7023172

Preview

Coordinates	7023172.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H15 Cl6 Nb O2
Calculated formula	C20 H15 Cl6 Nb O2
SMILES	C1(=C2C(=CC=C2)C(c2ccccc2)=[O][Nb](Cl)(Cl)(Cl)(Cl)O1)c1ccccc1.C(Cl)Cl
Title of publication	Coordination complexes of NbX5 (X = F, Cl) with (N,O)- and (O,O)-donor ligands and the first X-ray characterization of a neutral NbF5 adduct.
Authors of publication	Bortoluzzi, Marco; Marchetti, Fabio; Pampaloni, Guido; Pucino, Margherita; Zacchini, Stefano
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	36
Pages of publication	13054 - 13064
a	17.275 ± 0.007 Å
b	10.339 ± 0.004 Å
c	25.146 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	4491 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.117
Residual factor for significantly intense reflections	0.095
Weighted residual factors for significantly intense reflections	0.2228
Weighted residual factors for all reflections included in the refinement	0.2371
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
179936 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/31.	7023172.cif
90456	2013-11-17	cif/ Adding structures of 7023172, 7023173 via cif-deposit CGI script.	7023172.cif