Information card for entry 4328234

Structure parameters

• Formula: C38 H36 N2 O4 Ti
• Calculated formula: C38 H36 N2 O4 Ti
• SMILES: c12ccc(cc1C=[N]1c3ccccc3[N]3=Cc4cc(ccc4O[Ti]13(O2)(Oc1c(cccc1C)C)Oc1c(cccc1C)C)C)C
• Title of publication: Cytotoxicity and Hydrolysis of trans-Ti(IV) Complexes of Salen Ligands: Structure-Activity Relationship Studies
• Authors of publication: Avia Tzubery; Edit Y. Tshuva
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 1796 - 1804
• a: 13.1517 ± 0.0009 Å
• b: 14.2807 ± 0.001 Å
• c: 16.9892 ± 0.0011 Å
• α: 90°
• β: 100.437 ± 0.001°
• γ: 90°
• Cell volume: 3138 ± 0.4 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 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: 0.0937
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No