Information card for entry 7041185

Structure parameters

• Formula: C33 H29 B F10 I P
• Calculated formula: C33 H29 B F10 I P
• SMILES: I[B](CC[P+](C)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Indirect synthesis of a pair of formal methane activation products at a phosphane/borane frustrated Lewis pair.
• Authors of publication: Frömel, Silke; Daniliuc, Constantin G.; Bannwarth, Christoph; Grimme, Stefan; Bussmann, Kathrin; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 48
• Pages of publication: 19230 - 19233
• a: 10.7065 ± 0.0002 Å
• b: 11.5683 ± 0.0008 Å
• c: 16.2976 ± 0.0005 Å
• α: 87.146 ± 0.003°
• β: 83.941 ± 0.002°
• γ: 64.082 ± 0.004°
• Cell volume: 1805.37 ± 0.15 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No