Information card for entry 7107779

Structure parameters

• Formula: C29 H33 N3 O6 Ti
• Calculated formula: C29 H33 N3 O6 Ti
• SMILES: c12c(cc(cc1C[N]1(CC[N]3(Cc4c(c(cc(c4)C)C)O[Ti]4513([n]1c(cccc1C(=O)O5)C(=O)O4)O2)C)C)C)C
• Title of publication: Synthesis and X-ray structure analysis of a heptacoordinate titanium(IV)-bis-chelate with enhanced in vivo antitumor efficacy
• Authors of publication: Timo A. Immel; Martin Grutzke; Anne-Katrin Spate; Ulrich Groth; Peter Ohlschlager; Thomas Huhn
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 5790
• a: 9.2989 ± 0.0006 Å
• b: 22.7397 ± 0.0017 Å
• c: 14.912 ± 0.001 Å
• α: 90°
• β: 122.978 ± 0.004°
• γ: 90°
• Cell volume: 2645.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0543
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No