Crystallography Open Database

Information card for entry 4343892

Preview

Coordinates	4343892.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H62 Cl6 N P2 Rh
Calculated formula	C55 H62 Cl6 N P2 Rh
SMILES	[RhH](Cl)(Cl)([P](c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1)([P](c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1)C#[N]C12CC3CC(C2)CC(C1)C3.ClCCl.ClCCl
Title of publication	Oxygen Reduction Mechanism of Monometallic Rhodium Hydride Complexes.
Authors of publication	Halbach, Robert L.; Teets, Thomas S.; Nocera, Daniel G.
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	15
Pages of publication	7335 - 7344
a	16.5395 ± 0.0007 Å
b	19.8373 ± 0.0008 Å
c	32.8349 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	10773.1 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0488
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.1055
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4343892.cif
160488	2015-10-06	cif/ Updating files of 4343891, 4343892 Original log message: Adding full bibliography for 4343891--4343892.cif.	4343892.cif
151470	2015-07-14	cif/ Adding structures of 4343891, 4343892 via cif-deposit CGI script.	4343892.cif