Information card for entry 4119183

Structure parameters

• Formula: C40 H36 B F20 Mg N3 O
• Calculated formula: C40 H36 B F20 Mg N3 O
• SMILES: [Mg]12([O]3CCCC3)([N](C)(C)CC[N]1(C)CC[N]2(C)C)CC=C.Fc1c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F
• Title of publication: Cationic, Neutral, and Anionic Allyl Magnesium Compounds: Unprecedented Ligand Conformations and Reactivity Toward Unsaturated Hydrocarbons
• Authors of publication: Crispin Lichtenberg; Thomas P. Spaniol; Ilja Peckermann; Timothy P. Hanusa; Jun Okuda
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 811 - 821
• a: 8.4208 ± 0.0011 Å
• b: 16.265 ± 0.002 Å
• c: 30.417 ± 0.004 Å
• α: 90°
• β: 90.652 ± 0.003°
• γ: 90°
• Cell volume: 4165.8 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1027
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No