Crystallography Open Database

Information card for entry 2019232

2019231 << 2019232 >> 2019233

Preview

Coordinates	2019232.cif
Original IUCr paper	HTML

Structure parameters

Common name	2,3-Lutidinium bromanilate
Chemical name	2,3-Dimethylpyridinium bromanilate
Formula	C13 H11 Br2 N O4
Calculated formula	C13 H11 Br2 N O4
SMILES	C1(=C(C(=O)C(=C([O-])C1=O)Br)O)Br.c1(c(ccc[nH+]1)C)C
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	4.9786 ± 0.0004 Å
b	23.181 ± 0.003 Å
c	12.2811 ± 0.0013 Å
α	90°
β	100.794 ± 0.003°
γ	90°
Cell volume	1392.3 ± 0.3 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0425
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for all reflections included in the refinement	0.065
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	2019232.cif
91126	2013-12-09	cif/ Adding structures of 2019225, 2019226, 2019227, 2019228, 2019229, 2019230, 2019231, 2019232, 2019233 via cif-deposit CGI script.	2019232.cif