Information card for entry 4087178

Structure parameters

• Formula: C58 H73 B6 Br6 N
• Calculated formula: C58 H73 B6 Br6 N
• SMILES: Brc1ccc(cc1)C[B]1234[B]567(Cc8ccc(Br)cc8)[B]81([B]12(Cc2ccc(Br)cc2)[B]35(Cc2ccc(Br)cc2)[B]681Cc1ccc(Br)cc1)(Cc1ccc(Br)cc1)[H]47.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Metal-Free Peralkylation of the closo-Hexaborate Anion
• Authors of publication: Axtell, Jonathan C.; Kirlikovali, Kent O.; Jung, Dahee; Dziedzic, Rafal M.; Rheingold, Arnold L.; Spokoyny, Alexander M.
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 6
• Pages of publication: 1204
• a: 18.7455 ± 0.0018 Å
• b: 15.5711 ± 0.0013 Å
• c: 20.763 ± 0.0019 Å
• α: 90°
• β: 101.865 ± 0.003°
• γ: 90°
• Cell volume: 5931 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No