Crystallography Open Database

Information card for entry 4087892

Preview

Coordinates	4087892.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H42 Cl2 N O5 P Pt S
Calculated formula	C40 H42 Cl2 N O5 P Pt S
SMILES	[Pt]12(c3ccc4ccccc4c3[C@H](C)[N]1(C)C)[P@@]1([C@@H]3C[C@@H]([C@H]1C(=C3C)C)[S@@]2(c1ccccc1)=O)c1ccccc1.c1(ccccc1)Cl.Cl(=O)(=O)(=O)[O-]
Title of publication	Metal Effects on the Asymmetric Cycloaddition Reaction between 3,4-Dimethyl-1-phenylphosphole and Sulfoxide
Authors of publication	Ma, Mengtao; Zhang, Na; Li, Yongxin; Pullarkat, Sumod A.; Leung, Pak-Hing
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	20
Pages of publication	5081
a	10.1288 ± 0.0002 Å
b	10.6698 ± 0.0002 Å
c	10.8789 ± 0.0003 Å
α	109.302 ± 0.001°
β	98.413 ± 0.001°
γ	117.491 ± 0.001°
Cell volume	919.46 ± 0.04 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	8
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0179
Residual factor for significantly intense reflections	0.0176
Weighted residual factors for significantly intense reflections	0.0439
Weighted residual factors for all reflections included in the refinement	0.0614
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
237094 (current)	2019-11-24	cif/ Adding structures of 4087892 via cif-deposit CGI script.	4087892.cif