Information card for entry 1557163

Structure parameters

• Formula: C49 H61 Cl N2 O4 Ti
• Calculated formula: C49 H61 Cl N2 O4 Ti
• 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: 12.14575 ± 0.00013 Å
• b: 18.0271 ± 0.0002 Å
• c: 21.0909 ± 0.0002 Å
• α: 95.2564 ± 0.0009°
• β: 105.355 ± 0.0009°
• γ: 90.2869 ± 0.0009°
• Cell volume: 4432.27 ± 0.08 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: 0.0408
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No