Information card for entry 7016935

Structure parameters

• Formula: C26 H40 N2 O4 Ti
• Calculated formula: C26 H40 N2 O4 Ti
• SMILES: c12cc(c(cc1C[NH]1CC[NH]3Cc4cc(c(cc4O[Ti]13(O2)(OC(C)C)OC(C)C)C)C)C)C
• Title of publication: Major impact of N-methylation on cytotoxicity and hydrolysis of salan Ti(IV) complexes: sterics and electronics are intertwined.
• Authors of publication: Meker, Sigalit; Manna, Cesar M.; Peri, Dani; Tshuva, Edit Y.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 38
• Pages of publication: 9802 - 9809
• a: 19.5096 ± 0.0009 Å
• b: 19.5096 ± 0.0009 Å
• c: 12.402 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4088.1 ± 0.5 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 5
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.1013
• Residual factor for significantly intense reflections: 0.0973
• Weighted residual factors for significantly intense reflections: 0.2425
• Weighted residual factors for all reflections included in the refinement: 0.2456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.246
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No