Information card for entry 1547245

Structure parameters

• Formula: C35 H56 N2 O4 Ti
• Calculated formula: C35 H56 N2 O4 Ti
• SMILES: [Ti]123(OC(C)C)([N]4(Cc5c(O2)c(cc(c5)C)C(C)(C)C)CCC[N]1(CC4)Cc1c(O3)c(cc(c1)C)C(C)(C)C)OC(C)C
• Title of publication: Monomeric Ti(IV) Homopiperazine Complexes and their Exploitation for the Ring Opening Polymerisation of rac-Lactide
• Authors of publication: Stuart L Hancock; Mary F. Mahon; Matthew D. Jones
• Journal of publication: Chemistry Central Journal
• Year of publication: 2013
• Journal volume: 7
• Pages of publication: 135
• a: 19.372 ± 0.0007 Å
• b: 9.652 ± 0.0004 Å
• c: 20.395 ± 0.001 Å
• α: 90°
• β: 116.015 ± 0.002°
• γ: 90°
• Cell volume: 3427 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1272
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.196
• Weighted residual factors for all reflections included in the refinement: 0.2254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No