Information card for entry 3000123

Structure parameters

• Chemical name: 5-(dimethylphenyl)ammonium-valeric acid bromide hydrate
• Formula: C13 H22 Br N O3
• Authors of publication: Roszak, Kinga; Katrusiak, Andrzej; Szafran, Miroslaw
• Journal of publication: To be published
• a: 13.3769 ± 0.0003 Å
• b: 7.1274 ± 0.0002 Å
• c: 15.8373 ± 0.0003 Å
• α: 90°
• β: 91.71 ± 0.002°
• γ: 90°
• Cell volume: 1509.3 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: No
• Has disorder: No
• Has Fobs: No