Crystallography Open Database

Information card for entry 4509940

Preview

Coordinates	4509940.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 Br4 N2 O6
Calculated formula	C18 H14 Br4 N2 O6
SMILES	c1(c(Br)c(c(c(c1C(=O)[O-])Br)Br)C(=O)[O-])Br.c1cc(cc[nH+]1)c1cc[nH+]cc1.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	6.4938 ± 0.0007 Å
b	9.2279 ± 0.0009 Å
c	9.9675 ± 0.001 Å
α	64.0531 ± 0.001°
β	85.7704 ± 0.0013°
γ	73.6886 ± 0.0013°
Cell volume	514.63 ± 0.09 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
RFsqd	0.15799
Goodness-of-fit parameter for all reflections	4.8
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
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.	4509940.cif
104137	2014-03-10	cif/ Adding structures of 4509940 via cif-deposit CGI script.	4509940.cif