Information card for entry 7705094

Structure parameters

• Formula: C151 H188.5 Cl6 N9.5 O13 Ti4
• Calculated formula: C149 H183.5 Cl6 N8.5 O13 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: 12.7071 ± 0.0004 Å
• b: 24.5925 ± 0.0004 Å
• c: 25.2999 ± 0.0007 Å
• α: 104.399 ± 0.002°
• β: 96.177 ± 0.002°
• γ: 91.761 ± 0.002°
• Cell volume: 7599.8 ± 0.4 ų
• Cell temperature: 100 ± 2 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: 0.1957
• Residual factor for significantly intense reflections: 0.1257
• Weighted residual factors for significantly intense reflections: 0.3231
• Weighted residual factors for all reflections included in the refinement: 0.3796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No