Crystallography Open Database

Information card for entry 4514420

Preview

Coordinates	4514420.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H60 Cl2 N2 P2 Ru
Calculated formula	C59 H60 Cl2 N2 P2 Ru
SMILES	[Ru]1(Cl)(Cl)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[NH2][C@H](C(C)C)c2[n]1cccc2.c1cc(C)ccc1.Cc1ccccc1
Title of publication	Chirality-Economy Catalysis: Asymmetric Transfer Hydrogenation of Ketones by Ru-Catalysts of Minimal Stereogenicity
Authors of publication	Chen, Fumin; He, Dongxu; Chen, Li; Chang, Xiaoyong; Wang, David Zhigang; Xu, Chen; Xing, Xiangyou
Journal of publication	ACS Catalysis
Year of publication	2019
Journal volume	9
Journal issue	6
Pages of publication	5562
a	10.9656 ± 0.0006 Å
b	11.9509 ± 0.0006 Å
c	38.4007 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	5032.4 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	6
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	0.0253
Residual factor for significantly intense reflections	0.0245
Weighted residual factors for significantly intense reflections	0.0583
Weighted residual factors for all reflections included in the refinement	0.0586
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation probe	x-ray
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
223179 (current)	2019-11-04	cif/ Updating files of 4514419, 4514420 Original log message: Adding full bibliography for 4514419--4514420.cif.	4514420.cif
215315	2019-05-21	cif/ Adding structures of 4514420 via cif-deposit CGI script.	4514420.cif