Information card for entry 2205308

Structure parameters

• Common name: Terpyridine Dioxide Dihydrate
• Chemical name: 2,2':6',2''-Terpyridine 1,1''-dioxide dihydrate
• Formula: C15 H15 N3 O4
• Calculated formula: C15 H15 N3 O4
• SMILES: c1cccc(c2cccc(n2)c2ccccn2=O)n1=O.O.O
• Title of publication: 2,2':6',2''-Terpyridine 1,1''-dioxide dihydrate
• Authors of publication: Wheeler, Kraig A.; McKay, Scott E.; Lashlee III, Robert W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o645 - o647
• a: 7.259 ± 0.0006 Å
• b: 25.872 ± 0.003 Å
• c: 7.425 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1394.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes