Crystallography Open Database

Information card for entry 7203742

7203741 << 7203742 >> 7203743

Preview

Coordinates	7203742.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	6.6875 ± 0.0006 Å
b	12.1818 ± 0.0012 Å
c	12.3924 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1009.56 ± 0.17 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.0233
Residual factor for significantly intense reflections	0.022
Weighted residual factors for significantly intense reflections	0.058
Weighted residual factors for all reflections included in the refinement	0.0585
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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.	7203742.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203742.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203742.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203742.cif