Crystallography Open Database

Information card for entry 4508894

Preview

Coordinates	4508894.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H11 Cl3 O2 S
Calculated formula	C10 H11 Cl3 O2 S
SMILES	S(=O)(C[C@@H](O)C(Cl)(Cl)Cl)c1ccc(cc1)C
Title of publication	The Role of Organic Fluorine in the Supramolecular Assembly of Halogenated β-Hydroxysulphoxides Diastereomers
Authors of publication	Asensio, Gregorio; Medio-Simon, Mercedes; Alemán, Pedro; de Arellano, Carmen Ramírez
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	12
Pages of publication	2769
a	12.215 ± 0.002 Å
b	6.1978 ± 0.0012 Å
c	17.611 ± 0.004 Å
α	90°
β	106.52 ± 0.03°
γ	90°
Cell volume	1278.2 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0319
Weighted residual factors for significantly intense reflections	0.0681
Weighted residual factors for all reflections included in the refinement	0.0713
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
179624 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/88.	4508894.cif
96998	2014-01-29	cif/ Adding structures of 4508890, 4508891, 4508892, 4508893, 4508894, 4508895, 4508896, 4508897, 4508898, 4508899, 4508900 via cif-deposit CGI script.	4508894.cif