Information card for entry 4518134

Structure parameters

• Formula: C96 H86 Al B N2 O7
• Calculated formula: C96 H86 Al B N2 O7
• SMILES: [Al]123(Oc4c(cc5CCc6ccc(c7ccc(OC)cc7)c4c56)C=[N]2c2ccc4ccccc4c2c2c4ccccc4ccc2[N]3=Cc2cc3CCc4ccc(c(c2O1)c34)c1ccc(OC)cc1)([O]1CCCC1)[O]1CCCC1.O1CCCC1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 14.16596 ± 0.00004 Å
• b: 24.26807 ± 0.00008 Å
• c: 21.69468 ± 0.00007 Å
• α: 90°
• β: 95.347 ± 0.0003°
• γ: 90°
• Cell volume: 7425.75 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No