Information card for entry 4326201

Structure parameters

• Formula: C44 H40 Cl2 N2 O5 Ti
• Calculated formula: C44 H40 Cl2 N2 O5 Ti
• SMILES: c12c(cccc1C=[N]1c3ccccc3[N]3=Cc4cccc(c4O[Ti]13(O2)(Oc1c(cccc1C)C)Oc1c(cccc1C)C)Cl)Cl.c1(c(cccc1C)C)O
• Title of publication: Trans Titanium(IV) Complexes of Salen Ligands Exhibit High Antitumor Activity
• Authors of publication: Avia Tzubery; Edit Y. Tshuva
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 7946 - 7948
• a: 11.5217 ± 0.0018 Å
• b: 19.975 ± 0.003 Å
• c: 17.306 ± 0.003 Å
• α: 90°
• β: 106.103 ± 0.003°
• γ: 90°
• Cell volume: 3826.6 ± 1.1 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No