Information card for entry 7210896

Structure parameters

• Formula: C13 H9 N3 O8
• Calculated formula: C13 H9 N3 O8
• SMILES: O=C(O)c1ccc[nH+]c1.[O-]C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: Structure and dynamics studies of the short strong hydrogen bond in the 3,5-dinitrobenzoic acid‒nicotinic acid molecular complex
• Authors of publication: Ford, Samantha J.; McIntyre, Garry J.; Johnson, Mark R.; Evans, Ivana Radosavljević
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 37
• Pages of publication: 7576
• a: 14.061 ± 0.006 Å
• b: 5.039 ± 0.002 Å
• c: 19.598 ± 0.008 Å
• α: 90°
• β: 102.641 ± 0.008°
• γ: 90°
• Cell volume: 1354.9 ± 1 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2548
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1566
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation probe: neutron
• Diffraction radiation type: thermalneutrons
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No