Crystallography Open Database

Information card for entry 4081880

Preview

Coordinates	4081880.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Hydrido(nitrosyl)(nitrosoethane-κ<i>N</i>){bis[tris(1-methyletyl)phosphane]}rhenium(+) tetra(pentafluorophenyl)borate (-)
Formula	C44 H48 B F20 N2 O2 P2 Re
Calculated formula	C44 H48 B F20 N2 O2 P2 Re
SMILES	[ReH]([P](C(C)C)(C(C)C)C(C)C)([P](C(C)C)(C(C)C)C(C)C)(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	20.897 ± 0.002 Å
b	12.7097 ± 0.0015 Å
c	21.218 ± 0.002 Å
α	90°
β	117.623 ± 0.01°
γ	90°
Cell volume	4993.1 ± 1 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0742
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0737
Weighted residual factors for all reflections included in the refinement	0.08
Goodness-of-fit parameter for all reflections included in the refinement	0.756
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.	4081880.cif
91791	2013-12-13	cif/ Adding structures of 4081880 via cif-deposit CGI script.	4081880.cif