Information card for entry 7706777

Structure parameters

• Formula: C56 H66 Br4 N4 O9 Ti2
• Calculated formula: C56 H66 Br4 N4 O9 Ti2
• SMILES: c12c3cc(cc1Cc1c(c(cc(c1)C)C[NH+](C)Cc1c4c(cc(c1)C)Cc1c5c(cc(c1)C)Cc1c(c(cc(c1)C)C[NH+](C)Cc1c(c(cc(c1)C)C3)O[Ti](O2)(O[Ti](O4)(O5)(Br)(Br)[OH2])(Br)(Br)[OH2])O)O)C.C(#N)C.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: 12.8059 ± 0.0009 Å
• b: 14.7294 ± 0.0009 Å
• c: 18.6847 ± 0.0013 Å
• α: 111.546 ± 0.005°
• β: 94.299 ± 0.006°
• γ: 96.876 ± 0.005°
• Cell volume: 3227.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No