Crystallography Open Database

Information card for entry 4509943

Preview

Coordinates	4509943.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H6 Br4 O6
Calculated formula	C8 H6 Br4 O6
SMILES	Brc1c(C(=O)O)c(Br)c(Br)c(C(=O)O)c1Br.O.O
Title of publication	Tetrabromoterepthalic Acid in Designing Co-crystals and Salts: Modification of Optical Properties and Schottky Barrier Effect
Authors of publication	Dey, Sanjoy Kumar; Saha, Rajat; Biswas, Susobhan; Layek, Animesh; Middya, Somnath; Steele, Ian M.; Fleck, Michel; Ray, Partha Pratim; Kumar, Sanjay
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	1
Pages of publication	207
a	5.8277 ± 0.0006 Å
b	14.727 ± 0.002 Å
c	16.5226 ± 0.0019 Å
α	90°
β	97.177 ± 0.005°
γ	90°
Cell volume	1406.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.1878
Residual factor for significantly intense reflections	0.0772
Weighted residual factors for significantly intense reflections	0.1562
Weighted residual factors for all reflections included in the refinement	0.1835
Goodness-of-fit parameter for all reflections included in the refinement	0.81
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
179635 (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 4/50/99.	4509943.cif
104140	2014-03-10	cif/ Adding structures of 4509943 via cif-deposit CGI script.	4509943.cif