Information card for entry 7155894

Structure parameters

• Formula: C9 H12 N6 O3
• Calculated formula: C9 H12 N6 O3
• Title of publication: Tuning the tautomeric behavior of tris(salicylaldimines)
• Authors of publication: Mehr, S. Hessam M.; Oshima, Hiroya; Carta, Veronica; Patrick, Brian O.; White, Nicholas G.; MacLachlan, Mark J.
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 15.537 ± 0.002 Å
• b: 4.479 ± 0.0007 Å
• c: 14.849 ± 0.002 Å
• α: 90°
• β: 100.182 ± 0.004°
• γ: 90°
• Cell volume: 1017.1 ± 0.2 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0581
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for all reflections: 0.1092
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9843
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No