Information card for entry 7030994

Structure parameters

• Formula: C16 H16 B N
• Calculated formula: C16 H16 B N
• SMILES: N(B(C=C)C=C)(c1ccccc1)c1ccccc1
• 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: 8.7384 ± 0.0003 Å
• b: 16.7458 ± 0.0006 Å
• c: 18.9805 ± 0.0007 Å
• α: 90°
• β: 96.163 ± 0.002°
• γ: 90°
• Cell volume: 2761.39 ± 0.17 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• 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: 0.0578
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No