Information card for entry 7706773

Structure parameters

• Formula: C82 H108 N4 O10 Ti2
• Calculated formula: C82 H108 N4 O10 Ti2
• 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: 12.0347 ± 0.0002 Å
• b: 28.3198 ± 0.0004 Å
• c: 24.5367 ± 0.0003 Å
• α: 90°
• β: 103.237 ± 0.001°
• γ: 90°
• Cell volume: 8140.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.126
• Residual factor for significantly intense reflections: 0.1169
• Weighted residual factors for significantly intense reflections: 0.3558
• Weighted residual factors for all reflections included in the refinement: 0.3681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.675
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No