Crystallography Open Database

Information card for entry 4507213

Preview

Coordinates	4507213.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-hydroxyethylammonium 4-bromobenzoate
Formula	C9 H12 Br N O3
Calculated formula	C9 H12 Br N O3
SMILES	[NH3+]CCO.Brc1ccc(cc1)C(=O)[O-]
Title of publication	Supramolecular Assembly and Ab Initio Quantum Chemical Calculations of 2-Hydroxyethylammonium Salts ofpara-Substituted Benzoic Acids
Authors of publication	Crisan, Manuela; Bourosh, Paulina; Chumakov, Yurii; Petric, Mihaela; Ilia, Gheorghe
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	1
Pages of publication	143
a	6.029 ± 0.0012 Å
b	7.352 ± 0.0015 Å
c	23.192 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1028 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0185
Residual factor for significantly intense reflections	0.0183
Weighted residual factors for significantly intense reflections	0.0543
Weighted residual factors for all reflections included in the refinement	0.0545
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179608 (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 4/50/72.	4507213.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507213.cif
73852	2013-02-21	cif/ Adding structures of 4507208, 4507209, 4507210, 4507211, 4507212, 4507213, 4507214 via cif-deposit CGI script.	4507213.cif