Crystallography Open Database

Information card for entry 7203743

7203742 << 7203743 >> 7203744

Preview

Coordinates	7203743.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 O S2
Calculated formula	C10 H12 O S2
Title of publication	Non-bonded O?S contacts and O?H?S hydrogen bonds in isomeric hydroxyphenyl-1,3-dithianes
Authors of publication	Ganguly, Nemai C.; Datta, Mrityunjoy; Ghosh, Kumaresh; Bond, Andrew D.
Journal of publication	CrystEngComm
Year of publication	2005
Journal volume	7
Journal issue	34
Pages of publication	210
a	14.5782 ± 0.0007 Å
b	5.4156 ± 0.0003 Å
c	13.0424 ± 0.0007 Å
α	90°
β	104.479 ± 0.001°
γ	90°
Cell volume	996.99 ± 0.09 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0359
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.084
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
180368 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/37.	7203743.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203743.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203743.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203743.cif