Crystallography Open Database

Information card for entry 4341763

Preview

Coordinates	4341763.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	dichloro-(2-(1-methylpyrazol-3-yl)-4-nitro-phenolato-N,O)-oxo-(triphenyl- phosphine)-rhenium(V)
Formula	C28 H23 Cl2 N3 O4 P Re
Calculated formula	C28 H23 Cl2 N3 O4 P Re
SMILES	[Re]1(=O)(Cl)(Cl)([n]2n(C)ccc2c2c(O1)ccc(c2)N(=O)=O)[P](c1ccccc1)(c1ccccc1)c1ccccc1
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	9.3605 ± 0.0005 Å
b	10.4113 ± 0.0005 Å
c	14.5555 ± 0.0007 Å
α	105.66 ± 0.0016°
β	99.0462 ± 0.0015°
γ	95.7507 ± 0.0016°
Cell volume	1333.6 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0174
Residual factor for significantly intense reflections	0.0164
Weighted residual factors for significantly intense reflections	0.0408
Weighted residual factors for all reflections included in the refinement	0.0413
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	4341763.cif
128206	2014-12-06	cif/ Adding structures of 4341761, 4341762, 4341763, 4341764 via cif-deposit CGI script.	4341763.cif