Information card for entry 4518133

Structure parameters

• Formula: C57 H37 Al Cl10 N2 O2
• Calculated formula: C57 H37 Al Cl10 N2 O2
• Title of publication: Catalyst-Controlled Regioselective Carbonylation of Isobutylene Oxide to Pivalolactone
• Authors of publication: Hubbell, Aran K.; Lamb, Jessica R.; Klimovica, Kristine; Mulzer, Michael; Shaffer, Timothy D.; MacMillan, Samantha N.; Coates, Geoffrey W.
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 12537 - 12543
• a: 12.236 ± 0.0001 Å
• b: 21.4326 ± 0.0001 Å
• c: 20.1723 ± 0.0001 Å
• α: 90°
• β: 103.841 ± 0.001°
• γ: 90°
• Cell volume: 5136.56 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No