Information card for entry 7107778

Structure parameters

• Formula: C24 H36 N2 O4 Ti
• Calculated formula: C24 H36 N2 O4 Ti
• 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: 11.2918 ± 0.0007 Å
• b: 11.8315 ± 0.0008 Å
• c: 18.321 ± 0.0012 Å
• α: 98.082 ± 0.005°
• β: 102.992 ± 0.005°
• γ: 97.181 ± 0.005°
• Cell volume: 2330 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No