Information card for entry 2205042

Structure parameters

• Chemical name: Melaminium benzoate dihydrate
• Formula: C10 H16 N6 O4
• Calculated formula: C10 H16 N6 O4
• SMILES: [nH+]1c(nc(nc1N)N)N.O=C([O-])c1ccccc1.O.O
• Title of publication: Melaminium benzoate dihydrate
• Authors of publication: Genivaldo Julio Perpétuo; Jan Janczak
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o287 - o289
• a: 21.473 ± 0.004 Å
• b: 10.229 ± 0.002 Å
• c: 12.353 ± 0.002 Å
• α: 90°
• β: 98.68 ± 0.02°
• γ: 90°
• Cell volume: 2682.2 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0622
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes