Information card for entry 7002520

Structure parameters

• Formula: C39 H55 N O4 Ti
• Calculated formula: C39 H55 N O4 Ti
• SMILES: [Ti]123(OC(C)C)Oc4c(cc(cc4C[N]3(c3c(O1)cccc3)Cc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Novel Ti(iv) and Zr(iv) complexes and their application in the ring-opening polymerisation of cyclic esters
• Authors of publication: Whitelaw, Emma L.; Jones, Matthew D.; Mahon, Mary F.; Kociok-Kohn, Gabriele
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 41
• Pages of publication: 9020 - 9025
• a: 10.885 ± 0.0004 Å
• b: 11.899 ± 0.0005 Å
• c: 14.714 ± 0.0005 Å
• α: 82.401 ± 0.003°
• β: 80.713 ± 0.002°
• γ: 76.743 ± 0.001°
• Cell volume: 1821.65 ± 0.12 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: 0.0965
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.1701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No