Information card for entry 2226236

Structure parameters

• Chemical name: 4-Methylmorpholinium bromide
• Formula: C5 H12 Br N O
• Calculated formula: C5 H12 Br N O
• SMILES: C1C[NH+](CCO1)C.[Br-]
• Title of publication: 4-Methylmorpholinium bromide
• Authors of publication: Yao, Ji-Yuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1375
• a: 7.3282 ± 0.0015 Å
• b: 7.417 ± 0.0015 Å
• c: 7.3928 ± 0.0015 Å
• α: 90°
• β: 92.72 ± 0.03°
• γ: 90°
• Cell volume: 401.37 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes