Information card for entry 4508921

Structure parameters

• Common name: Malonic Acid , 1,3,5 Triamino 2,4,6 Triazine
• Chemical name: Malonic Acid , 1,3,5 Triamino 2,4,6 Triazine
• Formula: C6 H10 N6 O4
• Calculated formula: C6 H10 N6 O4
• SMILES: [nH+]1c(N)nc(nc1N)N.O=C(O)CC(=O)[O-]
• Title of publication: Statistics-Based Design of Multicomponent Molecular Crystals with the Three-Center Hydrogen Bond
• Authors of publication: Eppel, Sagi; Bernstein, Joel
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 1683
• a: 5.2073 ± 0.0016 Å
• b: 7.511 ± 0.002 Å
• c: 13.112 ± 0.004 Å
• α: 100.32 ± 0.006°
• β: 98.075 ± 0.006°
• γ: 106.344 ± 0.006°
• Cell volume: 474.2 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0629
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No