Information card for entry 7706774

Structure parameters

• Formula: C54 H59 F14 N3 O6 Ti4
• Calculated formula: C54 H59 F14 N3 O6 Ti4
• SMILES: [Ti]1234(Oc5c6Cc7c(O)c(C[NH+](Cc8cc(cc(Cc9cc(cc%10Cc%11cc(cc(C[NH+](Cc%12c(O1)c(Cc5cc(C)c6)cc(c%12)C)C)c%11O[Ti]1(Oc9%10)(F)([F][Ti]([F]3)(F)(F)(F)[F][Ti]([F]2)([F]1)(F)(F)F)[F]4)C)C)c8O)C)C)cc(c7)C)F.CC#N
• Title of publication: Titanium complexes bearing oxa- and azacalix[4, 6]arenes: structural studies and use in the ring opening homo-/co-polymerization of cyclic esters.
• Authors of publication: Xing, Tian; Prior, Timothy J.; Chen, Kai; Redshaw, Carl
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 12
• Pages of publication: 4396 - 4407
• a: 16.1213 ± 0.0002 Å
• b: 22.813 ± 0.0002 Å
• c: 17.0185 ± 0.0002 Å
• α: 90°
• β: 102.381 ± 0.001°
• γ: 90°
• Cell volume: 6113.42 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1701
• Weighted residual factors for all reflections included in the refinement: 0.1784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No