Crystallography Open Database

Information card for entry 4507209

Preview

Coordinates	4507209.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-hydroxyethylammonium 4-methylbenzoate
Formula	C10 H15 N O3
Calculated formula	C10 H15 N O3
SMILES	[NH3+]CCO.[O-]C(=O)c1ccc(cc1)C
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	9.795 ± 0.002 Å
b	26.905 ± 0.005 Å
c	7.989 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2105.4 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	45
Hermann-Mauguin space group symbol	I b a 2
Hall space group symbol	I 2 -2c
Residual factor for all reflections	0.0499
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1091
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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.	4507209.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507209.cif
73852	2013-02-21	cif/ Adding structures of 4507208, 4507209, 4507210, 4507211, 4507212, 4507213, 4507214 via cif-deposit CGI script.	4507209.cif