Information card for entry 1513683

Structure parameters

• Formula: C27 H43 B2 Mg N3 O5
• Calculated formula: C27 H43 B2 Mg N3 O5
• SMILES: [Mg]12([O]3C(C)(C)C(C)(C)O[BH2]3)[N]3C(C)(C)COC=3[B](C3=[N]1C(C)(C)CO3)(C1=[N]2C(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: 9.29 ± 0.003 Å
• b: 24.265 ± 0.008 Å
• c: 13.856 ± 0.005 Å
• α: 90°
• β: 106.244 ± 0.006°
• γ: 90°
• Cell volume: 2998.8 ± 1.8 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: 0.1058
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No