Information card for entry 4326521

Structure parameters

• Formula: C48 H64 Cl8 N4 O6 Ti2
• Calculated formula: C48 H64 Cl8 N4 O6 Ti2
• SMILES: c12ccc(cc1C[NH]1[C@@H]3CCCC[C@H]3[NH]3Cc4cc(ccc4O[Ti]413(O[Ti]135([NH](Cc6c(ccc(c6)C)O3)[C@H]3CCCC[C@@H]3[NH]1Cc1cc(ccc1O5)C)O4)O2)C)C.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: New Insights on the Active Species and Mechanism of Cytotoxicity of Salan-Ti(IV) Complexes: A Stereochemical Study
• Authors of publication: Cesar M. Manna; Gad Armony; Edit Y. Tshuva
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 10284 - 10291
• a: 10.5305 ± 0.0014 Å
• b: 12.5984 ± 0.0017 Å
• c: 12.7306 ± 0.0017 Å
• α: 115.766 ± 0.002°
• β: 100.287 ± 0.002°
• γ: 106.986 ± 0.002°
• Cell volume: 1360 ± 0.3 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.1842
• Weighted residual factors for all reflections included in the refinement: 0.1903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No