Information card for entry 2205635

Structure parameters

• Chemical name: 2,2':6',2''-Terpyridinium nitrate
• Formula: C15 H13 N5 O6
• Calculated formula: C15 H13 N5 O6
• SMILES: c1cccc(c2cccc(c3cccc[nH+]3)n2)[nH+]1.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: 2,2':6',2''-Terpyridinium dinitrate
• Authors of publication: Berthon, Claude; Grigoriev, Mikhail S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1216 - o1217
• a: 11.9992 ± 0.0004 Å
• b: 7.8052 ± 0.0002 Å
• c: 16.6679 ± 0.0003 Å
• α: 90°
• β: 96.158 ± 0.002°
• γ: 90°
• Cell volume: 1552.04 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0459
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes