Information card for entry 2204741

Structure parameters

• Common name: TERPYRIDINE TRIOXIDE
• Chemical name: 2,2':6',2''-Terpyridine N,N',N''-trioxide
• Formula: C15 H11 N3 O3
• Calculated formula: C15 H11 N3 O3
• SMILES: c1c(c2n(=O)c(c3ccccn3=O)ccc2)n(=O)ccc1
• Title of publication: 2,2':6',2''-Terpyridine N,N',N''-trioxide
• Authors of publication: McKay, Scott E.; Wheeler, Kraig A.; Blackstock, Silas C.
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: 2258 - 2260
• a: 9.868 ± 0.001 Å
• b: 9.868 ± 0.001 Å
• c: 12.801 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1246.6 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No