Information card for entry 4508918

Structure parameters

• Chemical name: 1,3,5-triamino-2,4,6-triazine 3,5-dinitrobenzoic acid
• Formula: C68 H56 N40 O48
• Calculated formula: C68 H56 N39.88 O48
• 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: 7.172 ± 0.002 Å
• b: 10.441 ± 0.003 Å
• c: 30.461 ± 0.009 Å
• α: 90°
• β: 103.423 ± 0.008°
• γ: 90°
• Cell volume: 2218.7 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.295
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.2589
• Goodness-of-fit parameter for all reflections included in the refinement: 0.836
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No