Information card for entry 2235007

Structure parameters

• Chemical name: Bis(2-methylpiperidinium) naphthalene-1,5-disulfonate
• Formula: C22 H34 N2 O6 S2
• Calculated formula: C22 H34 N2 O6 S2
• SMILES: C1(CCCC[NH2+]1)C.c1(cccc2c1cccc2S(=O)(=O)[O-])S(=O)(=O)[O-].C1(CCCC[NH2+]1)C
• Title of publication: Bis(2-methylpiperidinium) naphthalene-1,5-disulfonate
• Authors of publication: Xu, Qian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1733
• a: 12.04 ± 0.002 Å
• b: 8.8133 ± 0.0018 Å
• c: 12.715 ± 0.003 Å
• α: 90°
• β: 112.62 ± 0.03°
• γ: 90°
• Cell volume: 1245.4 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0897
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes