Information card for entry 2230125

Structure parameters

• Chemical name: Pentadecylammonium methyl sulfate
• Formula: C16 H37 N O4 S
• Calculated formula: C16 H37 N O4 S
• SMILES: C(C[NH3+])CCCCCCCCCCCCC.O(S(=O)(=O)[O-])C
• Title of publication: Pentadecylammonium methyl sulfate
• Authors of publication: Zhang, Lijun; Di, Youying; Dan, Wenyan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1051
• a: 5.426 ± 0.0005 Å
• b: 7.4981 ± 0.0006 Å
• c: 24.376 ± 0.002 Å
• α: 90°
• β: 93.557 ± 0.001°
• γ: 90°
• Cell volume: 989.82 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1272
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.2054
• Weighted residual factors for all reflections included in the refinement: 0.2281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes