Crystallography Open Database

Information card for entry 4087919

Preview

Coordinates	4087919.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H49 N5 P2 Ru
Calculated formula	C55 H49 N5 P2 Ru
SMILES	[RuH]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)n3c(nc4c3cc(c(c4)C)C)c3[n]1c(n1[n]2c(cc1C)C)ccc3
Title of publication	Substituent Effect on the Catalytic Activity of Ruthenium(II) Complexes Bearing a Pyridyl-Supported Pyrazolyl-Imidazolyl Ligand for Transfer Hydrogenation of Ketones
Authors of publication	Chai, Huining; Liu, Tingting; Wang, Qingfu; Yu, Zhengkun
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	21
Pages of publication	5278
a	12.0044 ± 0.0002 Å
b	20.9968 ± 0.0004 Å
c	38.3562 ± 0.0007 Å
α	90°
β	93.899 ± 0.001°
γ	90°
Cell volume	9645.5 ± 0.3 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0738
Residual factor for significantly intense reflections	0.0729
Weighted residual factors for significantly intense reflections	0.1878
Weighted residual factors for all reflections included in the refinement	0.1882
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
237123 (current)	2019-11-24	cif/ Adding structures of 4087919 via cif-deposit CGI script.	4087919.cif