Information card for entry 1551092

Structure parameters

• Chemical name: Dodecan-1-aminium sulfate trihydrate
• Formula: C24 H62 N2 O7 S
• Calculated formula: C24 H62 N2 O7 S
• SMILES: S(=O)(=O)([O-])[O-].O.O.O.[NH3+]CCCCCCCCCCCC.[NH3+]CCCCCCCCCCCC
• Title of publication: Dodecan-1-aminium sulfate trihydrate
• Authors of publication: Liu, Jiapan; Di, Youying; Chen, Fengying
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 5
• Pages of publication: x190704
• a: 6.9477 ± 0.0004 Å
• b: 10.8782 ± 0.0007 Å
• c: 20.8769 ± 0.0011 Å
• α: 89.11 ± 0.003°
• β: 87.052 ± 0.003°
• γ: 78.876 ± 0.003°
• Cell volume: 1546.13 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.39 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes