Crystallography Open Database

Information card for entry 4502007

4502006 << 4502007 >> 4502008

Preview

Coordinates	4502007.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H8 O2 S
Calculated formula	C12 H8 O2 S
SMILES	c12ccccc1c1c(S2(=O)=O)cccc1
Title of publication	Dibenzothiophene Derivatives: From Herringbone to Lamellar Packing Motif
Authors of publication	Wang, Chengliang; Dong, Huanli; Li, Hongxiang; Zhao, Huaping; Meng, Qing; Hu, Wenping
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	9
Pages of publication	4155
a	10.043 ± 0.002 Å
b	13.844 ± 0.003 Å
c	7.0241 ± 0.0014 Å
α	90°
β	91.34 ± 0.03°
γ	90°
Cell volume	976.3 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0984
Residual factor for significantly intense reflections	0.0822
Weighted residual factors for significantly intense reflections	0.1874
Weighted residual factors for all reflections included in the refinement	0.1978
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
179551 (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 4/50/20.	4502007.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502007.cif
36201	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502007 via cif-deposit CGI script.	4502007.cif