Crystallography Open Database

Information card for entry 4510187

Preview

Coordinates	4510187.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	03133
Formula	C6 H4 Br2 O2 S
Calculated formula	C6 H4 Br2 O2 S
SMILES	Brc1sc(Br)c2OCCOc12
Title of publication	Inter- and Intramolecular Interactions in Some Bromo- and Tricyanovinyl-Substituted Thiophenes and Ethylenedioxythiophenes
Authors of publication	Pham, Phuong-Truc T.; Bader, Mamoun M.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	3
Pages of publication	916
a	25.335 ± 0.004 Å
b	5.0261 ± 0.0008 Å
c	15.713 ± 0.002 Å
α	90°
β	123.924 ± 0.002°
γ	90°
Cell volume	1660.2 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0519
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1073
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
179648 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/01.	4510187.cif
106411	2014-03-15	cif/ Adding structures of 4510187 via cif-deposit CGI script.	4510187.cif