Crystallography Open Database

Information card for entry 4341764

Preview

Coordinates	4341764.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	chloro-bis(2-(1-methylpyrazol-3-yl)-4-nitro-phenolato-N,O)-oxo-rhenium(V) acetonitrile solvate
Formula	C22 H19 Cl N7 O7 Re
Calculated formula	C22 H19 Cl N7 O7 Re
SMILES	[Re]12(Cl)(=O)([n]3n(ccc3c3c(O1)ccc(c3)N(=O)=O)C)[n]1n(ccc1c1c(O2)ccc(c1)N(=O)=O)C.N#CC
Title of publication	Oxorhenium(V) Complexes with Phenolate-Pyrazole Ligands for Olefin Epoxidation Using Hydrogen Peroxide.
Authors of publication	Zwettler, Niklas; Schachner, Jörg A; Belaj, Ferdinand; Mösch-Zanetti, Nadia C
Journal of publication	Inorganic chemistry
Year of publication	2014
Pages of publication	141202093837009
a	27.3037 ± 0.0007 Å
b	8.6888 ± 0.0002 Å
c	22.8645 ± 0.0006 Å
α	90°
β	116.293 ± 0.001°
γ	90°
Cell volume	4863.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0179
Residual factor for significantly intense reflections	0.0155
Weighted residual factors for significantly intense reflections	0.0375
Weighted residual factors for all reflections included in the refinement	0.0388
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
179520 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/17.	4341764.cif
128206	2014-12-06	cif/ Adding structures of 4341761, 4341762, 4341763, 4341764 via cif-deposit CGI script.	4341764.cif