Information card for entry 7038624

Structure parameters

• Common name: 14
• Formula: C47 H40 B N
• Calculated formula: C40 H32 B N
• SMILES: c1(ccccc1)/C(=C(/C(=C/c1ccccc1)/c1ccccc1)c1ccccc1)B(Nc1ccccc1)c1ccccc1
• Title of publication: Probing the reactivity of pentaphenylborole with N-H, O-H, P-H, and S-H bonds.
• Authors of publication: Yruegas, Sam; Huang, Kexuan; Wilson, David J. D.; Dutton, Jason L.; Martin, Caleb D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 24
• Pages of publication: 9902 - 9911
• a: 10.1357 ± 0.0006 Å
• b: 12.1343 ± 0.0007 Å
• c: 14.8636 ± 0.0009 Å
• α: 70.232 ± 0.0017°
• β: 73.1203 ± 0.0019°
• γ: 85.9647 ± 0.0018°
• Cell volume: 1645.44 ± 0.17 ų
• Cell temperature: 148 ± 2 K
• Ambient diffraction temperature: 148 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No