Information card for entry 2214145

Structure parameters

• Chemical name: 3,5-Dinitro-N-(tri-2-pyridylmethyl)benzamide
• Formula: C23 H16 N6 O5
• Calculated formula: C23 H16 N6 O5
• SMILES: O=C(NC(c1ncccc1)(c1ncccc1)c1ncccc1)c1cc(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: 3,5-Dinitro-<i>N</i>-(tri-2-pyridylmethyl)benzamide
• Authors of publication: Marjani, Katayoun; Abbastabar-Ahangar, Hossein; Mohammadi, Leila; Mousavi, Mohsen; Attar Gharamaleki, Jafar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3345 - o3345
• a: 14.768 ± 0.0007 Å
• b: 8.4109 ± 0.0005 Å
• c: 16.7738 ± 0.0009 Å
• α: 90°
• β: 104.015 ± 0.005°
• γ: 90°
• Cell volume: 2021.49 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0437
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes