Information card for entry 7040948

Structure parameters

• Formula: C64 H48 F8 N4 O18 Ti4
• Calculated formula: C64 H48 F8 N4 O18 Ti4
• SMILES: [Ti]12345[O]=C(O[Ti]6789[O]=C(O[Ti]%10%11%12([O]=C(O[Ti]%13%14%15([O]=C(O1)C[N]%15(Cc1c(O%14)ccc(F)c1)Cc1c(O%13)ccc(F)c1)O8)C[N]%12(Cc1c(O%11)ccc(F)c1)Cc1c(O%10)ccc(F)c1)O4)C[N]9(Cc1c(O7)ccc(F)c1)Cc1cc(F)ccc1O6)C[N]5(Cc1c(O2)ccc(F)c1)Cc1c(O3)ccc(F)c1
• Title of publication: Well-defined Ti4 pre-catalysts for the ring-opening polymerisation of lactide.
• Authors of publication: Cols, Jean-Marie E P; Taylor, Cameron E.; Gagnon, Kevin J.; Teat, Simon J.; McIntosh, Ruaraidh D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 44
• Pages of publication: 17729 - 17738
• a: 12.3528 ± 0.0005 Å
• b: 28.6409 ± 0.0012 Å
• c: 19.293 ± 0.0008 Å
• α: 90°
• β: 95.215 ± 0.002°
• γ: 90°
• Cell volume: 6797.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.072
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No