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Information card for entry 4507208
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4507208.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 2-hydroxyethylammonium benzoate |
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Formula | C9 H13 N O3 |
Calculated formula | C9 H13 N O3 |
SMILES | [NH3+]CCO.[O-]C(=O)c1ccccc1 |
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 | 7.9085 ± 0.0016 Å |
b | 11.011 ± 0.002 Å |
c | 21.752 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1894.2 ± 0.6 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0459 |
Residual factor for significantly intense reflections | 0.034 |
Weighted residual factors for significantly intense reflections | 0.09 |
Weighted residual factors for all reflections included in the refinement | 0.0958 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4507208.html
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