Information card for entry 4505028

Structure parameters

• Formula: C10 H10 N8 O6
• Calculated formula: C10 H10 N8 O6
• SMILES: O=C([O-])c1cc(N(=O)=O)cc(N(=O)=O)c1.n1c(nc([nH+]c1N)N)N
• 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: 8.2068 ± 0.0008 Å
• b: 12.7017 ± 0.0014 Å
• c: 13.3725 ± 0.0014 Å
• α: 94.106 ± 0.002°
• β: 99.216 ± 0.002°
• γ: 94.645 ± 0.002°
• Cell volume: 1366.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1014
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.1891
• 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