Information card for entry 4107011

Structure parameters

• Formula: C24 H33 Cl2 N3 O6 Ti
• Calculated formula: C24 H33 Cl2 N3 O6 Ti
• SMILES: c12c(cc(cc1C[N]1(CC[N]3(Cc4cc(ccc4O[Ti]13(O2)(OC(C)C)OC(C)C)N(=O)=O)C)C)Cl)Cl
• Title of publication: A Marked Synergistic Effect in Antitumor Activity of Salan Titanium(IV) Complexes Bearing Two Differently Substituted Aromatic Rings
• Authors of publication: Hagai Glasner; Edit Y. Tshuva
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 16812 - 16814
• a: 8.5896 ± 0.0005 Å
• b: 24.1922 ± 0.0013 Å
• c: 13.1944 ± 0.0007 Å
• α: 90°
• β: 99.382 ± 0.001°
• γ: 90°
• Cell volume: 2705.1 ± 0.3 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: 0.0689
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No