Information card for entry 2016432

Structure parameters

• Chemical name: bis(melamin-1-ium) naphthalene-1,5-disulfonate melamine pentahydrate
• Formula: C19 H36 N18 O11 S2
• Calculated formula: C19 H36 N18 O11 S2
• SMILES: c12c(S(=O)(=O)[O-])cccc1c(ccc2)S(=O)(=O)[O-].O.O.O.c1(nc(nc([nH+]1)N)N)N.c1(nc(nc([nH+]1)N)N)N.c1(nc(nc(n1)N)N)N.O.O
• Title of publication: Three-dimensional hydrogen-bonded framework in bis(melamin-1-ium) naphthalene-1,5-disulfonate melamine pentahydrate
• Authors of publication: Jan Janczak; Genivaldo Júlio Perpétuo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o91 - o94
• a: 10.832 ± 0.0018 Å
• b: 10.9131 ± 0.0019 Å
• c: 16.47 ± 0.003 Å
• α: 77.302 ± 0.011°
• β: 74.481 ± 0.012°
• γ: 63.112 ± 0.011°
• Cell volume: 1662 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.157
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes