Information card for entry 8102515

Structure parameters

• Chemical name: 2, 4, 6-triamino-1, 3, 5-triazin-4-methoxy benzoate dehydrate
• Formula: C11 H18 N6 O5
• Calculated formula: C11 H18 N6 O5
• SMILES: O=C([O-])c1ccc(OC)cc1.c1(nc(nc([nH+]1)N)N)N.O.O
• Title of publication: Crystal structure of 2,4,6-triamino-1,3,5-triazin-4-methoxybenzoate — water (1:2), [C3H7N6][CH3OC6H4COO] · 2H2O
• Authors of publication: Juan Yang; Jian-Tong Li
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 4
• Pages of publication: 575
• a: 7.0464 ± 0.0008 Å
• b: 16.6669 ± 0.0019 Å
• c: 12.5115 ± 0.0014 Å
• α: 90°
• β: 95.934 ± 0.001°
• γ: 90°
• Cell volume: 1461.5 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.05
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No