Information card for entry 2242474

Structure parameters

• Common name: 2-(1-Cyclohexenyl)ethylammonium 4-bromobenzoate
• 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 ų
• 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