Information card for entry 2012915

Structure parameters

• Formula: C24 H16 N6 O12
• Calculated formula: C24 H16 N6 O12
• SMILES: O=C([O-])c1cc(N(=O)=O)cc(N(=O)=O)c1.OC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1.n1ccccc1c1cc[nH+]cc1
• Title of publication: The ternary complex 4-(2-pyridyl)pyridinium‒3,5-dinitrobenzoate‒3,5-dinitrobenzoic acid (1/1/1)
• Authors of publication: Suchada Chantrapromma; Anwar Usman; Hoong-Kun Fun; Bo-Long Poh; Chatchanok Karalai
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 9
• Pages of publication: o589 - o590
• a: 9.0193 ± 0.0001 Å
• b: 20.6107 ± 0.0002 Å
• c: 13.6609 ± 0.0003 Å
• α: 90°
• β: 104.372 ± 0.001°
• γ: 90°
• Cell volume: 2460.01 ± 0.07 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0748
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes