Information card for entry 7705102

Structure parameters

• Formula: C388 H470 F40 N18 Na8 O32 Ti16
• Calculated formula: C386 H467 F40 N17 Na1.995 O32 Ti16
• 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: 20.3323 ± 0.0002 Å
• b: 28.788 ± 0.0003 Å
• c: 36.5201 ± 0.0003 Å
• α: 96.9496 ± 0.0008°
• β: 99.4528 ± 0.0009°
• γ: 97.6499 ± 0.0009°
• Cell volume: 20673.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1374
• Residual factor for significantly intense reflections: 0.0986
• Weighted residual factors for significantly intense reflections: 0.2816
• Weighted residual factors for all reflections included in the refinement: 0.3205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No