Information card for entry 1548972

Structure parameters

• Chemical name: (4-Methylphenyl)methanaminium bromide hemihydrate
• Formula: C8 H13 Br N O0.5
• Calculated formula: C8 H13 Br N O0.5
• Title of publication: (4-Methylphenyl)methanaminium bromide hemihydrate
• Authors of publication: Aarthi, R.; Thiruvalluvar, A.; Ramachandra Raja, C.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 2
• Pages of publication: x180270
• a: 30.7456 ± 0.0018 Å
• b: 5.0266 ± 0.0003 Å
• c: 12.0636 ± 0.0007 Å
• α: 90°
• β: 98.43 ± 0.002°
• γ: 90°
• Cell volume: 1844.24 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes