Information card for entry 4508919

Structure parameters

• Chemical name: 3,5 dinitrobenzoic , 2 Keto 4 amonioum Pentane
• Formula: C13 H17 N3 O7
• Calculated formula: C13 H17 N3 O7
• SMILES: CC(C)(CC(=O)C)[NH3+].O=C([O-])c1cc(cc(c1)N(=O)=O)N(=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: 5.92 ± 0.002 Å
• b: 18.024 ± 0.007 Å
• c: 15.512 ± 0.006 Å
• α: 90°
• β: 91.853 ± 0.008°
• γ: 90°
• Cell volume: 1654.3 ± 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: 0.1819
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 0.847
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No