Information card for entry 2101809

Structure parameters

• Common name: (2)
• Formula: C13 H11 N3 O4
• Calculated formula: C13 H11 N3 O4
• SMILES: c1cc(cc(Cc2ccc(cc2N(=O)=O)N(=O)=O)n1)C
• Title of publication: Effects of Crystal Packing on Photoinduced Proton-Transfer Processes of 2,4-Dinitrobenzylpyridine Derivatives
• Authors of publication: Khatib, S.; Botoshansky, M.; Eichen, Y.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 2
• Pages of publication: 306 - 316
• a: 11.21 ± 0.003 Å
• b: 15.181 ± 0.004 Å
• c: 7.734 ± 0.002 Å
• α: 90°
• β: 102.75 ± 0.03°
• γ: 90°
• Cell volume: 1283.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.074
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections: 0.213
• Weighted residual factors for significantly intense reflections: 0.1659
• Goodness-of-fit parameter for all reflections: 1.262
• Goodness-of-fit parameter for significantly intense reflections: 1.091
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes