Crystallography Open Database

Information card for entry 7711022

Preview

Coordinates	7711022.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H42 Cl N3 O3 Ru S
Calculated formula	C34 H42 Cl N3 O3 Ru S
SMILES	[Ru]123456(Cl)(N(S(=O)(=O)c7c8NCCCc8ccc7)[C@@H](c7ccccc7)[C@@H]([NH2]1)c1ccccc1)[cH]1[cH]2[c]6([cH]3[cH]5[c]41C(C)C)C.OC
Title of publication	Heterocycle-containing Noyori-Ikariya Catalysts for Asymmetric Transfer Hydrogenation of Ketones
Authors of publication	Khamis, Noha; Clarkson, Guy James; Wills, Martin
Journal of publication	Dalton Transactions
Year of publication	2022
a	9.4094 ± 0.00006 Å
b	14.51707 ± 0.0001 Å
c	12.09559 ± 0.00008 Å
α	90°
β	102.911 ± 0.0007°
γ	90°
Cell volume	1610.45 ± 0.019 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0425
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1128
Weighted residual factors for all reflections included in the refinement	0.1132
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277329 (current)	2022-08-20	cif/ Adding structures of 7711021, 7711022, 7711023, 7711024, 7711025 via cif-deposit CGI script.	7711022.cif