Information card for entry 7218001

Structure parameters

• Chemical name: melaminium dinitrate
• Formula: C3 H8 N8 O6
• Calculated formula: C3 H8 N8 O6
• SMILES: [nH+]1c([nH+]c(nc1N)N)N.N(=O)(=O)[O-].N(=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: 7.771 ± 0.0014 Å
• b: 9.8924 ± 0.0018 Å
• c: 12.186 ± 0.002 Å
• α: 90°
• β: 101.198 ± 0.009°
• γ: 90°
• Cell volume: 919 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.3022
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Duplicate of: 7216832
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No