Information card for entry 7028637

Structure parameters

• Formula: C28.5 H32 Cl N3 O6 Ti
• Calculated formula: C28.5 H32 Cl N3 O6 Ti
• Title of publication: Heteroleptic titanium(IV) catecholato/piperazine systems and their anti-cancer properties.
• Authors of publication: Hancock, Stuart L.; Gati, Rachel; Mahon, Mary F.; Tshuva, Edit Y.; Jones, Matthew D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 3
• Pages of publication: 1380 - 1385
• a: 12.778 ± 0.0002 Å
• b: 13.309 ± 0.0002 Å
• c: 16.464 ± 0.0003 Å
• α: 90°
• β: 101.097 ± 0.001°
• γ: 90°
• Cell volume: 2747.56 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0785
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.1664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No