Information card for entry 2234957

Structure parameters

• Chemical name: Bis(3-methylpiperidinium) naphthalene-1,5-disulfonate
• Formula: C22 H34 N2 O6 S2
• Calculated formula: C22 H34 N2 O6 S2
• SMILES: C1C(CCC[NH2+]1)C.c12c(S(=O)(=O)[O-])cccc1c(ccc2)S(=O)(=O)[O-].C1C(CCC[NH2+]1)C
• Title of publication: Bis(3-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: o1687
• a: 18.1 ± 0.004 Å
• b: 9.1763 ± 0.0018 Å
• c: 15.151 ± 0.003 Å
• α: 90°
• β: 102.06 ± 0.03°
• γ: 90°
• Cell volume: 2460.9 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0968
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes