Information card for entry 1540548

Structure parameters

• Formula: C27 H43 B Br Mg N6
• Calculated formula: C27 H43 B Br Mg N6
• SMILES: [Mg]12(Br)[n]3n([BH](n4[n]1c(cc4C)C(C)(C)C)n1[n]2c(cc1C)C(C)(C)C)c(cc3C(C)(C)C)C.c1ccccc1
• 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: 9.724 ± 0.004 Å
• b: 18.118 ± 0.007 Å
• c: 17.751 ± 0.006 Å
• α: 90°
• β: 90.132 ± 0.006°
• γ: 90°
• Cell volume: 3127 ± 2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.171
• Weighted residual factors for all reflections included in the refinement: 0.1845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No