Information card for entry 4109997

Structure parameters

• Formula: C12 H28 N2 O4 Ti
• Calculated formula: C12 H28 N2 O4 Ti
• SMILES: C1C[NH]2CC[NH]3CCO[Ti]23(O1)(OC(C)C)OC(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: 10.0635 ± 0.0006 Å
• b: 17.306 ± 0.001 Å
• c: 18.661 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3250 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No