Information card for entry 7705098

Structure parameters

• Formula: C145 H177.5 F6 N6.5 O12 Ti4
• Calculated formula: C142 H173 F6 N5 O12 Ti4
• 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: 24.7656 ± 0.0007 Å
• b: 22.6045 ± 0.0005 Å
• c: 24.6564 ± 0.0006 Å
• α: 90°
• β: 90.923 ± 0.002°
• γ: 90°
• Cell volume: 13801.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1448
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.2023
• Weighted residual factors for all reflections included in the refinement: 0.2446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No