Crystallography Open Database

Information card for entry 4076416

Preview

Coordinates	4076416.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H25 N O P Re
Calculated formula	C24 H25 N O P Re
SMILES	[CH2]1=[CH2][Re]2341([CH2]=[CH]2[CH]3=[CH2]4)(N=O)[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Ethylene Reactions of a [ReH(η2-BH4)(NO)(PPh3)2] Complex: Reductive Elimination of Ethane and Oxidative Coupling to Butadiene
Authors of publication	Dudle, Balz; Blacque, Olivier; Berke, Heinz
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	5
Pages of publication	1832
a	9.0774 ± 0.0002 Å
b	22.2969 ± 0.0005 Å
c	10.8304 ± 0.0003 Å
α	90°
β	104.302 ± 0.003°
γ	90°
Cell volume	2124.11 ± 0.09 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	6
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	0.029
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.057
Weighted residual factors for all reflections included in the refinement	0.0579
Goodness-of-fit parameter for all reflections included in the refinement	1.242
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
178653 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/64.	4076416.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4076416.cif
51953	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4076416 via cif-deposit CGI script.	4076416.cif