Information card for entry 2234862

Structure parameters

• Chemical name: Bis(3-aminopropan-1-aminium) naphthalene-1,5-disulfonate dihydrate
• Formula: C16 H32 N4 O8 S2
• Calculated formula: C16 H32 N4 O8 S2
• SMILES: c1(S(=O)(=O)[O-])cccc2c(cccc12)S(=O)(=O)[O-].C(N)CC[NH3+].O.C(CC[NH3+])N.O
• Title of publication: Bis(3-aminopropan-1-aminium) naphthalene-1,5-disulfonate dihydrate
• Authors of publication: Gao, Shan; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1575
• a: 8.0913 ± 0.0016 Å
• b: 8.1917 ± 0.0016 Å
• c: 9.8062 ± 0.0018 Å
• α: 71.182 ± 0.005°
• β: 65.95 ± 0.005°
• γ: 79.945 ± 0.005°
• Cell volume: 561.12 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0487
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes