Information card for entry 4134757

Structure parameters

• Formula: C94 H124 Al2 Cl4 Mn2 N4 O21
• Calculated formula: C94 H124 Al2 Cl4 Mn2 N4 O21
• Title of publication: Carbonylative, Catalytic Deoxygenation of 2,3-Disubstituted Epoxides with Inversion of Stereochemistry: An Alternative Alkene Isomerization Method.
• Authors of publication: Lamb, Jessica R.; Hubbell, Aran K.; MacMillan, Samantha N.; Coates, Geoffrey W.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 17
• Pages of publication: 8029 - 8035
• a: 15.6733 ± 0.0003 Å
• b: 23.5355 ± 0.0004 Å
• c: 26.0438 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9607 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No