Information card for entry 7705091

Structure parameters

• Formula: C212.67 H266.02 Ca F20 N18 Na2 O17 Ti8
• Calculated formula: C198.756 H237.268 Ca F20 N11 Na2 O17 Ti8
• Title of publication: INSIGHTS into the structures adopted by titanocalix[6 and 8]arenes and their use in the ring opening polymerization of cyclic esters.
• Authors of publication: Santoro, Orlando; Elsegood, Mark R. J.; Bedwell, Elizabeth V.; Pryce, Jake A.; Redshaw, Carl
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 34
• Pages of publication: 11978 - 11996
• a: 20.9093 ± 0.0017 Å
• b: 23.0191 ± 0.0007 Å
• c: 23.6904 ± 0.001 Å
• α: 90°
• β: 99.755 ± 0.005°
• γ: 90°
• Cell volume: 11237.6 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.2808
• Residual factor for significantly intense reflections: 0.1153
• Weighted residual factors for significantly intense reflections: 0.3046
• Weighted residual factors for all reflections included in the refinement: 0.3987
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No