Crystallography Open Database

Information card for entry 4342627

Preview

Coordinates	4342627.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 O2 S
Calculated formula	C13 H12 O2 S
SMILES	S(=O)(c1c(cccc1)O)Cc1ccccc1
Title of publication	Enantioselective Syntheses of Sulfoxides in Octahedral Ruthenium(II) Complexes via a Chiral-at-Metal Strategy.
Authors of publication	Li, Zheng-Zheng; Wen, A-Hao; Yao, Su-Yang; Ye, Bao-Hui
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	6
Pages of publication	2726 - 2733
a	6.745 ± 0.0002 Å
b	7.3199 ± 0.0002 Å
c	23.921 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1181.04 ± 0.07 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
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	0.0363
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0733
Weighted residual factors for all reflections included in the refinement	0.076
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4342627.html