Information card for entry 1557161

Structure parameters

• Formula: C130.71 H174.42 Cl N2.85 O11.43 Ti2
• Calculated formula: C130.704 H173.556 Cl N2.8521 O11.432 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: 16.3253 ± 0.0004 Å
• b: 17.3213 ± 0.0003 Å
• c: 23.5069 ± 0.0003 Å
• α: 102.481 ± 0.002°
• β: 91.495 ± 0.002°
• γ: 101.593 ± 0.002°
• Cell volume: 6340.9 ± 0.2 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: 0.1361
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1777
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No