Information card for entry 4505030

Structure parameters

• Formula: C12 H18 N6 O9
• Calculated formula: C12 H18 N6 O9
• SMILES: [O-]C(=O)c1cc(cc(c1)C(=O)O)C(=O)O.n1c(nc([nH+]c1N)N)N.O.O.O
• Title of publication: Supramolecular Architectures and Helical Water Chains in Cocrystals of Melamine and Aromatic Carboxylic Acids
• Authors of publication: Zhang, Xiu-Lian; Chen, Xiao-Ming
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 617
• a: 6.928 ± 0.002 Å
• b: 11.272 ± 0.004 Å
• c: 11.678 ± 0.004 Å
• α: 110.157 ± 0.006°
• β: 103.151 ± 0.006°
• γ: 94.128 ± 0.006°
• Cell volume: 822.3 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0885
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1581
• Weighted residual factors for all reflections included in the refinement: 0.1823
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No