Crystallography Open Database

Information card for entry 4509944

Preview

Coordinates	4509944.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 Br4 N6 O6
Calculated formula	C20 H14 Br4 N6 O6
SMILES	c1(c(c(C(=O)O)c(c(c1C(=O)O)Br)Br)Br)Br.c1cccc(n1)c1nnc(c2ccccn2)nn1.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	8.4983 ± 0.0005 Å
b	8.7073 ± 0.0004 Å
c	9.9547 ± 0.0005 Å
α	92.062 ± 0.002°
β	112.55 ± 0.003°
γ	114.459 ± 0.002°
Cell volume	602.4 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0603
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.1046
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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.	4509944.cif
104141	2014-03-10	cif/ Adding structures of 4509944 via cif-deposit CGI script.	4509944.cif