Information card for entry 7218000

Structure parameters

• Chemical name: dimelaminium sulfate
• Formula: C6 H14 N12 O4 S
• Calculated formula: C6 H14 N12 O4 S
• SMILES: n1c([nH+]c(nc1N)N)N.n1c([nH+]c(nc1N)N)N.S(=O)(=O)([O-])[O-]
• Title of publication: The influence of hydrogen bonding on the planar arrangement of melamine in crystal structures of its solvates, cocrystals and salts
• Authors of publication: Vella-Zarb, Liana; Braga, Dario; Guy Orpen, A.; Baisch, Ulrich
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 35
• Pages of publication: 8147
• a: 18.041 ± 0.002 Å
• b: 10.6373 ± 0.0014 Å
• c: 14.289 ± 0.002 Å
• α: 90°
• β: 103.652 ± 0.014°
• γ: 90°
• Cell volume: 2664.7 ± 0.6 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.2244
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 0.771
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7216831
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No