Crystallography Open Database

Information card for entry 4088110

Preview

Coordinates	4088110.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H42 P2 Ru S
Calculated formula	C45 H42 P2 Ru S
SMILES	[Ru]12345(S[C@@H](C)c6ccccc6)([P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[cH]1[c]5(c5ccccc5)[cH]3[cH]2[c]41C
Title of publication	Synthesis and Resolution of Chiral Ruthenium Complexes Containing the 1-Me-3-PhCp Ligand
Authors of publication	Hu, Yue; Shaw, Anthony P.; Guan, Hairong; Norton, Jack R.; Sattler, Wesley; Rong, Yi
Journal of publication	Organometallics
Year of publication	2015
Journal volume	35
Journal issue	1
Pages of publication	39
a	13.8458 ± 0.0016 Å
b	13.8458 ± 0.0016 Å
c	39.21 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	7516.8 ± 1.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0463
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.08
Weighted residual factors for all reflections included in the refinement	0.0836
Goodness-of-fit parameter for all reflections included in the refinement	1.236
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
237279 (current)	2019-11-24	cif/ Adding structures of 4088110, 4088111 via cif-deposit CGI script.	4088110.cif