Information card for entry 4508920

Structure parameters

• Chemical name: 3 NITROBENZOIC ACID , AMOUNIOM
• Formula: C7 H8 N2 O4
• Calculated formula: C7 H8 N2 O4
• SMILES: [O-]C(=O)c1cc(N(=O)=O)ccc1.[NH4+]
• 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: 7.038 ± 0.002 Å
• b: 7.596 ± 0.002 Å
• c: 15.973 ± 0.005 Å
• α: 85.866 ± 0.006°
• β: 82.325 ± 0.007°
• γ: 81.876 ± 0.007°
• Cell volume: 836.6 ± 0.4 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: 0.1317
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 0.827
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No