Information card for entry 4343582

Structure parameters

• Formula: C41 H57 N3 O6 Ti
• Calculated formula: C41 H57 N3 O6 Ti
• SMILES: c12c(cc(cc1C[N]1(CC[N]3(Cc4c(c(cc(c4)C(C)(C)C)C(C)(C)C)O[Ti]4513([n]1c(C(=O)O4)cccc1C(=O)O5)O2)C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Heptacoordinate Heteroleptic Salan (ONNO) and Thiosalan (OSSO) Titanium(IV) Complexes: Investigation of Stability and Cytotoxicity.
• Authors of publication: Grützke, Martin; Zhao, Tiankun; Immel, Timo A.; Huhn, Thomas
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 14
• Pages of publication: 6697 - 6706
• a: 14.3762 ± 0.0006 Å
• b: 19.9894 ± 0.0009 Å
• c: 27.3975 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7873.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1121
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No