Crystallography Open Database

Information card for entry 4341843

Preview

Coordinates	4341843.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	dichloro[2-[4,5-dihydro-2-oxazolyl-κN3]phenolato-κO]oxo(triphenyl- phosphine)-rhenium(V) bis(acetonitrile) solvate
Formula	C31 H29 Cl2 N3 O3 P Re
Calculated formula	C31 H29 Cl2 N3 O3 P Re
SMILES	[Re]1(=O)(Cl)(Cl)([N]2=C(OCC2)c2c(O1)cccc2)[P](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC
Title of publication	Oxorhenium(V) Complexes with Phenolate-Oxazoline Ligands: Influence of the Isomeric Form on the O-Atom-Transfer Reactivity.
Authors of publication	Schachner, Jörg A; Terfassa, Belina; Peschel, Lydia M.; Zwettler, Niklas; Belaj, Ferdinand; Cias, Pawel; Gescheidt, Georg; Mösch-Zanetti, Nadia C
Journal of publication	Inorganic chemistry
Year of publication	2014
Pages of publication	141202093244006
a	10.4136 ± 0.0004 Å
b	11.0975 ± 0.0004 Å
c	14.2203 ± 0.0005 Å
α	88.8977 ± 0.0014°
β	86.1595 ± 0.0013°
γ	65.6757 ± 0.0013°
Cell volume	1494.06 ± 0.1 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	0.0183
Residual factor for significantly intense reflections	0.0164
Weighted residual factors for significantly intense reflections	0.0409
Weighted residual factors for all reflections included in the refinement	0.0419
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
179521 (current)	2016-03-24	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/18.	4341843.cif
128247	2014-12-06	cif/ Adding structures of 4341842, 4341843, 4341844, 4341845 via cif-deposit CGI script.	4341843.cif