Crystallography Open Database

Information card for entry 4510185

Preview

Coordinates	4510185.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H5 Br N3 S2
Calculated formula	C13 H4 Br N3 S2
SMILES	Brc1sc(c2sc(C(=C(C#N)C#N)C#N)cc2)cc1
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	9.1417 ± 0.0007 Å
b	12.9641 ± 0.001 Å
c	10.8 ± 0.0009 Å
α	90°
β	92.378 ± 0.002°
γ	90°
Cell volume	1278.85 ± 0.18 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0329
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.1153
Weighted residual factors for all reflections included in the refinement	0.1178
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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.	4510185.cif
106407	2014-03-15	cif/ Adding structures of 4510185 via cif-deposit CGI script.	4510185.cif