Information card for entry 4083538

Structure parameters

• Formula: C64 H58 B2 F20 Mg O2 P2
• Calculated formula: C64 H58 B2 F20 Mg O2 P2
• SMILES: [B]12(c3c(P(C(C)(C)C)(C(C)(C)C)=[O][Mg]45([H]2)([F]c2c1c(c(c(c2F)F)F)F)[O]=P(C(C)(C)C)(C(C)(C)C)c1c([B]([H]5)(c2c(c(c(c(c2F)F)F)F)[F]4)c2c(c(c(c(c2F)F)F)F)F)cccc1)cccc3)c1c(c(c(c(c1F)F)F)F)F.c1ccccc1.c1ccccc1
• Title of publication: Synthesis and Reactivity ofo-Phosphane Oxide Substituted Aryl(hydro)borates and Aryl(hydro)boranes
• Authors of publication: Breunig, Jens Michael; Lehmann, Felix; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 12
• Pages of publication: 3163
• a: 21.5498 ± 0.0008 Å
• b: 13.5816 ± 0.0007 Å
• c: 22.3381 ± 0.0009 Å
• α: 90°
• β: 110.854 ± 0.003°
• γ: 90°
• Cell volume: 6109.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No