Crystallography Open Database

Information card for entry 4106159

Preview

Coordinates	4106159.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bromo-(η^2^-ethylene)-hydrido-(10,11-dihydro-4,5-bis(diphenylphosphino)dibenzo[b,f]oxepine)-nitrosyl-rhenium(I)
Formula	C40 H35 Br N O2 P2 Re
Calculated formula	C40 H35 Br N O2 P2 Re
Title of publication	Rhenium in Homogeneous Catalysis: [ReBrH(NO)(labile ligand)(large-bite-angle diphosphine)] Complexes as Highly Active Catalysts in Olefin Hydrogenations
Authors of publication	Balz Dudle; Kunjanpillai Rajesh; Olivier Blacque; Heinz Berke
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	8168 - 8178
a	19.7393 ± 0.0003 Å
b	9.2862 ± 0.0001 Å
c	19.8067 ± 0.0003 Å
α	90°
β	108.782 ± 0.002°
γ	90°
Cell volume	3437.3 ± 0.09 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	7
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	0.0432
Residual factor for significantly intense reflections	0.0274
Weighted residual factors for significantly intense reflections	0.0538
Weighted residual factors for all reflections included in the refinement	0.0554
Goodness-of-fit parameter for all reflections included in the refinement	0.934
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
178807 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/61.	4106159.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106159.cif
52950	2012-04-16	../uploads/cif-deposit/cod/cif Adding structures of 4106159 via cif-deposit CGI script.	4106159.cif