Crystallography Open Database

Information card for entry 1534135

Preview

Coordinates	1534135.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H59 Cl2 N2 P Ru
Calculated formula	C40 H59 Cl2 N2 P Ru
SMILES	[Ru](Cl)(Cl)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(=C)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	The divergent effects of strong NHC donation in catalysis
Authors of publication	Lummiss, Justin A. M.; Higman, Carolyn S.; Fyson, Devon L.; McDonald, Robert; Fogg, Deryn E.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	12
Pages of publication	6739
a	12.2117 ± 0.0003 Å
b	18.0562 ± 0.0006 Å
c	18.2926 ± 0.0006 Å
α	90°
β	103.741 ± 0.002°
γ	90°
Cell volume	3918 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1068
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1084
Weighted residual factors for all reflections included in the refinement	0.133
Goodness-of-fit parameter for all reflections included in the refinement	0.954
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1534135.cif
170969	2015-12-09	cif/ Updating files of 1534135 Original log message: Adding full bibliography for 1534135.cif.	1534135.cif
160594	2015-10-07	cif/ Adding structures of 1534135 via cif-deposit CGI script.	1534135.cif