Information card for entry 7030995

Structure parameters

• Formula: C40 H18 B3 F20 N
• Calculated formula: C40 H18 B3 F20 N
• SMILES: B(N(c1ccccc1)c1ccccc1)(CCB(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)CCB(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Formation of a dihydroborole by catalytic isomerization of a divinylborane.
• Authors of publication: Adler Yañez, Raúl A; Kehr, Gerald; Daniliuc, Constantin G.; Schirmer, Birgitta; Erker, Gerhard
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 28
• Pages of publication: 10794 - 10800
• a: 19.6734 ± 0.0004 Å
• b: 6.227 ± 0.0002 Å
• c: 31.1173 ± 0.0008 Å
• α: 90°
• β: 94.093 ± 0.002°
• γ: 90°
• Cell volume: 3802.34 ± 0.17 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1299
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No