Crystallography Open Database

Information card for entry 4341844

Preview

Coordinates	4341844.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	chloro-bis[2-(4,5-dihydro-2-oxazolyl-κN)phenolato-κO]oxo-rhenium(V)
Formula	C18 H16 Cl N2 O5 Re
Calculated formula	C18 H16 Cl N2 O5 Re
SMILES	[Re]12(=O)(Cl)([N]3=C(OCC3)c3c(O1)cccc3)[N]1=C(OCC1)c1c(O2)cccc1
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	9.3096 ± 0.0005 Å
b	7.9506 ± 0.0004 Å
c	23.3508 ± 0.0011 Å
α	90°
β	95.817 ± 0.002°
γ	90°
Cell volume	1719.45 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0358
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.065
Weighted residual factors for all reflections included in the refinement	0.0656
Goodness-of-fit parameter for all reflections included in the refinement	1.394
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.	4341844.cif
128247	2014-12-06	cif/ Adding structures of 4341842, 4341843, 4341844, 4341845 via cif-deposit CGI script.	4341844.cif