Information card for entry 1529471

Structure parameters

• Formula: C56.5 H50 B2 F15 Mg N3 O3
• Calculated formula: C53 H46 B2 F15 Mg N3 O3
• SMILES: [Mg]1234([H][B](c5c(c(c(c(c5F)F)F)F)F)(c5c(c(c(c(c5F)F)F)F)[F]1)c1c(c(c(c(c1F)F)F)F)[F]2)[N]1C(C)(C)COC=1[B](C1=[N]3C(C)(C)CO1)(C1=[N]4C(C)(C)CO1)c1ccccc1.Cc1ccccc1.Cc1ccccc1
• Title of publication: Magnesium-catalyzed hydrosilylation of α,β-unsaturated esters
• Authors of publication: Lampland, Nicole L.; Pindwal, Aradhana; Neal, Steven R.; Schlauderaff, Shealyn; Ellern, Arkady; Sadow, Aaron D.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 6901
• a: 11.7916 ± 0.0018 Å
• b: 13.46 ± 0.002 Å
• c: 18.239 ± 0.003 Å
• α: 86.434 ± 0.003°
• β: 88.133 ± 0.003°
• γ: 69.802 ± 0.002°
• Cell volume: 2711.3 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.161
• Weighted residual factors for all reflections included in the refinement: 0.2004
• Goodness-of-fit parameter for all reflections included in the refinement: 0.73
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No