Information card for entry 2219323

Structure parameters

• Chemical name: 4,4'-(Propane-1,3-diyl)dipiperidinium sulfate monohydrate
• Formula: C13 H30 N2 O5 S
• Calculated formula: C13 H30 N2 O5 S
• SMILES: S(=O)(=O)([O-])[O-].O.[NH2+]1CCC(CC1)CCCC1CC[NH2+]CC1
• Title of publication: 4,4'-(Propane-1,3-diyl)dipiperidinium sulfate monohydrate
• Authors of publication: Yang, E; Song, Xu-Chun; Zhuang, Rong-Qiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1763
• a: 6.2019 ± 0.0002 Å
• b: 22.511 ± 0.0005 Å
• c: 12.0052 ± 0.0003 Å
• α: 90°
• β: 100.439 ± 0.002°
• γ: 90°
• Cell volume: 1648.32 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes