Information card for entry 7037069

Structure parameters

• Formula: C48 H43 B F10 Li N O
• Calculated formula: C48 H43 B F10 Li N O
• SMILES: [B@@]12([C@]3(C=C(c4c3cccc4)C(C)C)[C@H](C=C([O]1[Li]([NH]1C(CCCC1(C)C)(C)C)[F]c1c2c(c(c(c1F)F)F)F)c1ccccc1)c1ccccc1)c1c(F)c(F)c(F)c(F)c1F.[B@]12([C@@]3(C=C(c4c3cccc4)C(C)C)[C@@H](C=C([O]1[Li]([NH]1C(CCCC1(C)C)(C)C)[F]c1c2c(c(c(c1F)F)F)F)c1ccccc1)c1ccccc1)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Stabilized borata-alkene formation: structural features, reactions and the role of the counter cation.
• Authors of publication: Kohrt, Sonja; Dachwitz, Steffen; Daniliuc, Constantin G.; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 48
• Pages of publication: 21032 - 21040
• a: 12.1842 ± 0.0002 Å
• b: 13.8403 ± 0.0002 Å
• c: 14.1877 ± 0.0003 Å
• α: 95.871 ± 0.001°
• β: 108.906 ± 0.001°
• γ: 105.653 ± 0.002°
• Cell volume: 2131.71 ± 0.07 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1002
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No