Crystallography Open Database

Information card for entry 2019231

2019230 << 2019231 >> 2019232

Preview

Coordinates	2019231.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3-Bromo-4-methylpyridinium bromanilate
Formula	C12 H8 Br3 N O4
Calculated formula	C12 H8 Br3 N O4
SMILES	C1(C(=O)C(=C(C(=O)C=1[O-])Br)O)Br.c1(c(cc[nH+]c1)C)Br
Title of publication	Utilizing proton transfer to produce molecular salts in bromanilic acid substituted-pyridine molecular complexes ‒ predictable synthons?
Authors of publication	Thomas, Lynne H.; Adam, Martin S.; O'Neill, Andrew; Wilson, Chick C.
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	1279 - 1288
a	10.2229 ± 0.0004 Å
b	5.576 ± 0.0002 Å
c	24.53 ± 0.0009 Å
α	90°
β	95.802 ± 0.003°
γ	90°
Cell volume	1391.12 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0739
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019231.cif
91126	2013-12-09	cif/ Adding structures of 2019225, 2019226, 2019227, 2019228, 2019229, 2019230, 2019231, 2019232, 2019233 via cif-deposit CGI script.	2019231.cif