Information card for entry 7155895

Structure parameters

• Formula: C31 H32 Cl2 N6 O12
• Calculated formula: C31 H32 Cl2 N6 O12
• 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: 4.3393 ± 0.0014 Å
• b: 18.049 ± 0.006 Å
• c: 20.965 ± 0.007 Å
• α: 90°
• β: 90.408 ± 0.006°
• γ: 90°
• Cell volume: 1641.9 ± 0.9 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections: 0.1341
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No