Information card for entry 7040945

Structure parameters

• Formula: C68 H62 N6 O18 Ti4
• Calculated formula: C68 H62 N6 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%13)cccc1)Cc1c(O%14)cccc1)O7)C[N]%12(Cc1c(O%10)cccc1)Cc1c(O%11)cccc1)O3)C[N]9(Cc1c(O6)cccc1)Cc1c(O8)cccc1)C[N]5(Cc1ccccc1O2)Cc1c(O4)cccc1.C(#N)C.N#CC
• 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: 12.0501 ± 0.0004 Å
• b: 12.082 ± 0.0004 Å
• c: 23.2457 ± 0.0008 Å
• α: 85.061 ± 0.002°
• β: 89.175 ± 0.002°
• γ: 86.151 ± 0.002°
• Cell volume: 3364 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0832
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No