Information card for entry 1540546

Structure parameters

• Formula: C24 H40 B F Mg N6
• Calculated formula: C24 H40 B F Mg N6
• SMILES: [Mg]12(F)[n]3n(c(cc3C(C)(C)C)C)[BH](n3[n]1c(cc3C)C(C)(C)C)n1[n]2c(cc1C)C(C)(C)C
• Title of publication: Synthesis, structure and reactivity of a terminal magnesium fluoride compound, [TpBut,Me]MgF: hydrogen bonding, halogen bonding and C‒F bond formation
• Authors of publication: Rauch, Michael; Ruccolo, Serge; Mester, John Paul; Rong, Yi; Parkin, Gerard
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 142
• a: 9.422 ± 0.003 Å
• b: 30.397 ± 0.009 Å
• c: 9.544 ± 0.003 Å
• α: 90°
• β: 98.992 ± 0.004°
• γ: 90°
• Cell volume: 2699.8 ± 1.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No