Information card for entry 1557160

Structure parameters

• Formula: C108 H140 Cl N7 O9 Ti2
• Calculated formula: C102.6 H131.9 Cl N4.3 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: 13.9465 ± 0.0002 Å
• b: 17.4744 ± 0.0003 Å
• c: 23.5392 ± 0.0002 Å
• α: 85.6028 ± 0.0011°
• β: 74.2347 ± 0.0012°
• γ: 74.5316 ± 0.0014°
• Cell volume: 5320.83 ± 0.14 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: 0.0967
• Residual factor for significantly intense reflections: 0.0936
• Weighted residual factors for significantly intense reflections: 0.2616
• Weighted residual factors for all reflections included in the refinement: 0.2645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No