Information card for entry 4343581

Structure parameters

• Formula: C28 H28 Cl3 N O6 S2 Ti
• Calculated formula: C28 H28 Cl3 N O6 S2 Ti
• SMILES: [Ti]12345([S](Cc6cc(cc(c6O4)C)C)CC[S]1Cc1c(O3)c(cc(c1)C)C)OC(=O)c1[n]5c(C(=O)O2)ccc1.ClC(Cl)Cl
• 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: 10.3456 ± 0.001 Å
• b: 12.9981 ± 0.0013 Å
• c: 13.1468 ± 0.0013 Å
• α: 115.759 ± 0.007°
• β: 99.854 ± 0.008°
• γ: 100.236 ± 0.008°
• Cell volume: 1504.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No