Information card for entry 7045026

Structure parameters

• Formula: C26 H22 B N
• Calculated formula: C26 H22 B N
• SMILES: [n]12c(C(=C(c3ccccc3)[B]2(c2ccccc2)C)c2ccccc2)cccc1
• Title of publication: Divergent reactivity of nucleophilic 1-bora-7a-azaindenide anions.
• Authors of publication: Morgan, Matthew M.; Rautiainen, J. Mikko; Piers, Warren E.; Tuononen, Heikki M.; Gendy, Chris
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 3
• Pages of publication: 734 - 741
• a: 7.5832 ± 0.0001 Å
• b: 20.8464 ± 0.0003 Å
• c: 12.6521 ± 0.0002 Å
• α: 90°
• β: 94.809 ± 0.001°
• γ: 90°
• Cell volume: 1993.03 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0467
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No