Information card for entry 2212430

Structure parameters

• Chemical name: 4,4',4''-(1,3,5-Triazine-2,4,6-triyl)tripyridinium trinitrate
• Formula: C18 H15 N9 O9
• Calculated formula: C18 H15 N9 O9
• SMILES: c1(c2cc[nH+]cc2)nc(c2cc[nH+]cc2)nc(c2cc[nH+]cc2)n1.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: 4,4',4''-(1,3,5-Triazine-2,4,6-triyl)tripyridinium trinitrate
• Authors of publication: Shou-Rong Zhu; Wan-Dong Chen; Hong-Jian Zhao; Min Shao; Ming-Xing Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1344 - o1346
• a: 9.894 ± 0.0012 Å
• b: 21.637 ± 0.003 Å
• c: 9.9734 ± 0.0012 Å
• α: 90°
• β: 109.671 ± 0.001°
• γ: 90°
• Cell volume: 2010.5 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes