Crystallography Open Database

Information card for entry 4081881

Preview

Coordinates	4081881.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Hydrido(nitrosyl)(nitrosoethane-κ<i>N</i>)[bis(triscyclohexyl)phosphane]rhenium(+) tetra(pentafluorophenyl)borate (-)
Formula	C62 H72 B F20 N2 O2 P2 Re
Calculated formula	C62 H72 B F20 N2 O2 P2 Re
SMILES	[ReH]([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(N=O)=NOCC.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
Title of publication	Efficient Lewis Acid Promoted Alkene Hydrogenations Using Dinitrosyl Rhenium(−I) Hydride Catalysts
Authors of publication	Jiang, Yanfeng; Huang, Wenjing; Schmalle, Helmut W.; Blacque, Olivier; Fox, Thomas; Berke, Heinz
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	23
Pages of publication	7043
a	13.4696 ± 0.0017 Å
b	14.0584 ± 0.0016 Å
c	18.237 ± 0.002 Å
α	105.373 ± 0.014°
β	102.731 ± 0.014°
γ	99.15 ± 0.014°
Cell volume	3160 ± 0.8 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0653
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0703
Weighted residual factors for all reflections included in the refinement	0.0769
Goodness-of-fit parameter for all reflections included in the refinement	0.802
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
178707 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/18.	4081881.cif
91792	2013-12-13	cif/ Adding structures of 4081881 via cif-deposit CGI script.	4081881.cif