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Information card for entry 2242474
Preview
Coordinates | 2242474.cif |
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Structure factors | 2242474.hkl |
Original paper (by DOI) | HTML |
Common name | 2-(1-Cyclohexenyl)ethylammonium 4-bromobenzoate |
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Chemical name | 2-(Cyclohex-1-en-1-yl)ethan-1-aminium 4-bromobenzoate |
Formula | C15 H19 Br N O2 |
Calculated formula | C15 H19 Br N O2 |
Title of publication | An investigation to elucidate the factors dictating the crystal structure of seven ammonium carboxylate molecular salts |
Authors of publication | Blignaut, Jacques; Lemmerer, Andreas |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2018 |
Journal volume | 74 |
Journal issue | 5 |
Pages of publication | 580 - 586 |
a | 6.4391 ± 0.0003 Å |
b | 17.0023 ± 0.0008 Å |
c | 14.1588 ± 0.0006 Å |
α | 90° |
β | 102.241 ± 0.002° |
γ | 90° |
Cell volume | 1514.86 ± 0.12 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.0421 |
Residual factor for significantly intense reflections | 0.037 |
Weighted residual factors for significantly intense reflections | 0.0938 |
Weighted residual factors for all reflections included in the refinement | 0.0978 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
207561 (current) | 2018-04-30 | cif/ hkl/ Adding structures of 2242469, 2242470, 2242471, 2242472, 2242473, 2242474, 2242475 via cif-deposit CGI script. |
2242474.cif 2242474.hkl |
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Users of the data should acknowledge the original authors of the
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