Information card for entry 4109996

Structure parameters

• Formula: C28 H44 N2 O4 Ti
• Calculated formula: C28 H44 N2 O4 Ti
• SMILES: c12c(cc(c(c2)C)C)C[N]2(CC[N]3([Ti]2(O1)(OC(C)C)(Oc1cc(c(cc1C3)C)C)OC(C)C)C)C
• Title of publication: Active Cytotoxic Reagents Based on Non-metallocene Non-diketonato Well-Defined C2-Symmetrical Titanium Complexes of Tetradentate Bis(phenolato) Ligands
• Authors of publication: Michal Shavit; Dani Peri; Cesar M. Manna; Jacob S. Alexander; Edit Y. Tshuva
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 12098 - 12099
• a: 22.0418 ± 0.0018 Å
• b: 15.4524 ± 0.0013 Å
• c: 17.4014 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5926.9 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No