Information card for entry 2242475

Structure parameters

• Common name: (S)-1-cyclohexylethylammonium 4-bromobenzoate
• Chemical name: (<i>S</i>)-1-Cyclohexylethan-1-aminium 4-bromobenzoate'
• Formula: C15 H22 Br N O2
• Calculated formula: C15 H22 Br N O2
• SMILES: C1(CCCCC1)[C@H](C)[NH3+].c1(ccc(cc1)Br)C(=O)[O-]
• 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: 6.279 ± 0.0003 Å
• b: 15.661 ± 0.0009 Å
• c: 15.88 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1561.57 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.2051
• Weighted residual factors for all reflections included in the refinement: 0.2112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes