Information card for entry 2011730

Structure parameters

• Formula: C11 H12 N6 O4
• Calculated formula: C11 H12 N6 O4
• SMILES: OC(=O)c1c(cccc1)C(=O)[O-].n1c([nH+]c(nc1N)N)N
• Title of publication: Melaminium phthalate
• Authors of publication: Janczak, Jan; Perpétuo, Genivaldo Julio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: 123 - 125
• a: 33.622 ± 0.007 Å
• b: 10.562 ± 0.002 Å
• c: 7.067 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2509.6 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1267
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No