Information card for entry 4083534

Structure parameters

• Formula: C48 H68 B2 F10 Mg O4 P2
• Calculated formula: C48 H68 B2 F10 Mg O4 P2
• SMILES: [Mg]1234([O]=P(C(C)(C)C)(C(C)(C)C)c5c([B]([H]2)([H]1)c1c(c(c(c(c1F)F)F)F)F)cccc5)([O]=P(C(C)(C)C)(C(C)(C)C)c1c([B]([H]3)([H]4)c2c(c(c(c(c2F)F)F)F)F)cccc1)[O](CC)CC.CCOCC
• 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: 24.9163 ± 0.0011 Å
• b: 18.1628 ± 0.0006 Å
• c: 23.2274 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10511.6 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1189
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No