Information card for entry 7024744

Structure parameters

• Formula: C28 H42 N2 O4 Ti
• Calculated formula: C28 H42 N2 O4 Ti
• SMILES: c12ccc(cc1C[NH]1[C@H]3CCCC[C@@H]3[NH]3[Ti]1(O2)(OC(C)C)(Oc1ccc(cc1C3)C)OC(C)C)C
• Title of publication: Markedly different cytotoxicity of the two enantiomers of C(2)-symmetrical Ti(IV) phenolato complexes; mechanistic implications.
• Authors of publication: Manna, Cesar M.; Tshuva, Edit Y.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 5
• Pages of publication: 1182 - 1184
• a: 10.0092 ± 0.0004 Å
• b: 10.0092 ± 0.0004 Å
• c: 28.225 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2827.7 ± 0.3 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.2533
• Weighted residual factors for all reflections included in the refinement: 0.2614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No