Information card for entry 1547244

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)CC[N]1(CCC4)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: 11.234 ± 0.0014 Å
• b: 12.431 ± 0.0017 Å
• c: 13.347 ± 0.0012 Å
• α: 83.037 ± 0.007°
• β: 71.297 ± 0.006°
• γ: 89.54 ± 0.005°
• Cell volume: 1751.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1066
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No