Information card for entry 7706778

Structure parameters

• Formula: C56 H66 Cl4 N4 O9 Ti2
• Calculated formula: C56 H66 Cl4 N4 O9 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: 12.67497 ± 0.00008 Å
• b: 14.54109 ± 0.00008 Å
• c: 18.76966 ± 0.0001 Å
• α: 111.98 ± 0.0005°
• β: 95.8292 ± 0.0005°
• γ: 96.158 ± 0.0005°
• Cell volume: 3151.55 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 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: 0.0321
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No