Crystallography Open Database

Information card for entry 1517758

Preview

Coordinates	1517758.cif

Structure parameters

Formula	C28 H26 Cl2 N2 O2 P Re
Calculated formula	C28 H26 Cl2 N2 O2 P Re
SMILES	[Re]1(=O)(OC(n2[n]1cc1ccccc21)(C)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)Cl
Title of publication	Synthesis, spectroscopic characterization and X-ray crystal structures of mononuclear and binuclear oxidorhenium(V) complexes containing indazolyl moieties
Authors of publication	B. Machura; M. Wolff; J. Palion; E. Benoist
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	404
Pages of publication	144 - 154
a	7.7185 ± 0.0004 Å
b	8.1845 ± 0.0004 Å
c	43.553 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2751.3 ± 0.3 Å³
Cell temperature	295 ± 0.2 K
Ambient diffraction temperature	295 ± 0.2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0752
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.0951
Weighted residual factors for all reflections included in the refinement	0.0997
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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.	1517758.cif
123868	2014-09-16	cif/ Adding structures of 1517758 via cif-deposit CGI script.	1517758.cif