Crystallography Open Database

Information card for entry 4509941

Preview

Coordinates	4509941.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 Br4 N4 O6
Calculated formula	C18 H18 Br4 N4 O6
SMILES	c1(c[nH+]ccc1)N.C(=O)(c1c(Br)c(Br)c(C(=O)[O-])c(Br)c1Br)[O-].O.c1(c[nH+]ccc1)N.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	9.2517 ± 0.0003 Å
b	7.0646 ± 0.0002 Å
c	18.7083 ± 0.0007 Å
α	90°
β	101.565 ± 0.002°
γ	90°
Cell volume	1197.94 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.136
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1419
Weighted residual factors for all reflections included in the refinement	0.1712
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	4509941.cif
104138	2014-03-10	cif/ Adding structures of 4509941 via cif-deposit CGI script.	4509941.cif