Crystallography Open Database

Information card for entry 4083687

Preview

Coordinates	4083687.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H46 Br N2 O P2 Re
Calculated formula	C20 H46 Br N2 O P2 Re
SMILES	[ReH]12(Br)([P](CC[NH]2CC[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)N=O
Title of publication	Hydridic Rhenium Nitrosyl Complexes with Pincer-Type PNP Ligands
Authors of publication	Choualeb, Aldjia; Lough, Alan J.; Gusev, Dmitry G.
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	14
Pages of publication	3509
a	12.3271 ± 0.0004 Å
b	13.8358 ± 0.0004 Å
c	15.1325 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2580.93 ± 0.14 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0462
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0666
Weighted residual factors for all reflections included in the refinement	0.0702
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
178725 (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 4/08/36.	4083687.cif
117724	2014-06-15	cif/ Adding structures of 4083687 via cif-deposit CGI script.	4083687.cif