Crystallography Open Database

Information card for entry 7704994

Preview

Coordinates	7704994.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	dichloro-(2-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-pheno-lato-N,O)-oxo-triphenylphosphine-rhenium(V) acetonitrile solvate (2:1)
Chemical name	dichloro-(2-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-pheno-lato-N,O)-oxo-triphenylphosphine-rhenium(V) acetonitrile solvate (2:1)
Formula	C60 H57 Cl4 N3 O6 P2 Re2
Calculated formula	C60 H57 Cl4 N3 O6 P2 Re2
Title of publication	Isomers in chlorido and alkoxido-substituted oxidorhenium(v) complexes: effects on catalytic epoxidation activity.
Authors of publication	Schachner, Jörg A; Belaj, Ferdinand; Mösch-Zanetti, Nadia C
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	32
Pages of publication	11142 - 11149
a	10.1415 ± 0.0004 Å
b	11.3165 ± 0.0005 Å
c	14.1899 ± 0.0006 Å
α	81.0109 ± 0.0014°
β	70.7506 ± 0.0013°
γ	64.3553 ± 0.0012°
Cell volume	1385.85 ± 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	0.0175
Residual factor for significantly intense reflections	0.0167
Weighted residual factors for significantly intense reflections	0.0443
Weighted residual factors for all reflections included in the refinement	0.0448
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
256066 (current)	2020-09-06	cif/ Updating files of 7704994, 7704995, 7704996 Original log message: Adding full bibliography for 7704994--7704996.cif.	7704994.cif
254757	2020-08-04	cif/ Adding structures of 7704994, 7704995, 7704996 via cif-deposit CGI script.	7704994.cif