Information card for entry 7043700

Structure parameters

• Chemical name: 1
• Formula: C45 H34 B N
• Calculated formula: C45 H34 B N
• SMILES: [n]1(c(c2ccccc2)cccc1)[B]1(C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: C-H Addition Reactivity of 2-Phenylpyridine and 2,2’-Bipyridine with Pentaphenylborole
• Authors of publication: Adiraju, Venkata A. K.; Martin, Caleb Daniel
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 9.8501 ± 0.0006 Å
• b: 17.9052 ± 0.0012 Å
• c: 18.5912 ± 0.0012 Å
• α: 90°
• β: 93.551 ± 0.002°
• γ: 90°
• Cell volume: 3272.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1522
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No