Information card for entry 7705096

Structure parameters

• Formula: C36 H58 Br2 O2 Ti
• Calculated formula: C36 H58 Br2 O2 Ti
• 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: 16.4524 ± 0.0003 Å
• b: 12.3781 ± 0.0002 Å
• c: 18.0939 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3684.81 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No