Information card for entry 7028636

Structure parameters

• Formula: C29 H34 Cl2 N2 O4 Ti
• Calculated formula: C29 H34 Cl2 N2 O4 Ti
• SMILES: c12c(cccc2)O[Ti]234([N]5(Cc6c(c(C)cc(c6)C)O3)CC[N]2(CC5)Cc2cc(cc(c2O4)C)C)O1.C(Cl)Cl
• 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: 12.235 ± 0.0004 Å
• b: 17.233 ± 0.0008 Å
• c: 13.4 ± 0.0005 Å
• α: 90°
• β: 96.642 ± 0.002°
• γ: 90°
• Cell volume: 2806.37 ± 0.19 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1199
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1672
• Weighted residual factors for all reflections included in the refinement: 0.2017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No