Information card for entry 1513684

Structure parameters

• Formula: C52 H74 B2 Mg2 N6 O8
• Calculated formula: C46 H68 B2 Mg2 N6 O8
• SMILES: [Mg]12([O]([Mg]3([O]1CC)[N]1C(C)(C)COC=1[B](C1OCC([N]3=1)(C)C)(C1=NC(C)(C)CO1)c1ccccc1)CC)[N]1C(C)(C)COC=1[B](C1OCC([N]2=1)(C)C)(C1=NC(C)(C)CO1)c1ccccc1
• Title of publication: Magnesium-catalyzed hydroboration of esters: evidence for a new zwitterionic mechanism
• Authors of publication: Mukherjee, Debabrata; Ellern, Arkady; Sadow, Aaron D.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 959
• a: 10.4348 ± 0.0011 Å
• b: 19.441 ± 0.002 Å
• c: 14.262 ± 0.0015 Å
• α: 90°
• β: 99.963 ± 0.002°
• γ: 90°
• Cell volume: 2849.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0643
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No