Information card for entry 1557155

Structure parameters

• Formula: C116 H154 Cl N9 O9 Ti2
• Calculated formula: C112 H148 Cl N7 O9 Ti2
• Title of publication: Use of titanocalix[4]arenes in the ring opening polymerization of cyclic esters
• Authors of publication: Sun, Ziyue; Zhao, Yanxia; Santoro, Orlando; Elsegood, Mark R. J.; Bedwell, Elizabeth V.; Zahra, Khadisha; Walton, Alex; Redshaw, Carl
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 1619 - 1639
• a: 26.5998 ± 0.0004 Å
• b: 13.18144 ± 0.00015 Å
• c: 32.7719 ± 0.0004 Å
• α: 90°
• β: 104.629 ± 0.0014°
• γ: 90°
• Cell volume: 11118.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No