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Information card for entry 1544830
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Coordinates | 1544830.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 3-(trimethylammonium)-benzoic acid iodide hydrate |
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Chemical name | 3-(trimethylammonium)-benzoic acid iodide hydrate |
Formula | C10 H16 I N O3 |
Calculated formula | C10 H16 I N O3 |
SMILES | [I-].OC(=O)c1cc(ccc1)[N+](C)(C)C.O |
Title of publication | Conformational flexibility and pseudosymmetric aggregation in a betainium salt hydrate |
Authors of publication | Roszak, Kinga; Katrusiak, Andrzej; Dega-Szafran, Zofia; Komasa, Anna; Kowalczyk, Iwona; Szafran, Mirosław |
Journal of publication | Structural Chemistry |
Year of publication | 2016 |
a | 19.513 ± 0.0011 Å |
b | 7.6986 ± 0.0004 Å |
c | 19.589 ± 0.001 Å |
α | 90° |
β | 118.61 ± 0.006° |
γ | 90° |
Cell volume | 2583.4 ± 0.3 Å3 |
Cell temperature | 210 ± 2 K |
Ambient diffraction temperature | 210 ± 2 K |
Number of distinct elements | 5 |
Space group number | 7 |
Hermann-Mauguin space group symbol | P 1 c 1 |
Hall space group symbol | P -2yc |
Residual factor for all reflections | 0.1071 |
Residual factor for significantly intense reflections | 0.0535 |
Weighted residual factors for significantly intense reflections | 0.0802 |
Weighted residual factors for all reflections included in the refinement | 0.1147 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
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/1544830.html
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