Information card for entry 7043698

Structure parameters

• Chemical name: anti-3
• Formula: C45 H34 B N
• Calculated formula: C45 H34 B N
• SMILES: [n]12[B@@]3([C@@](C(=C([C@@H]3c3ccccc3)c3ccccc3)c3ccccc3)(c3c(c2cccc1)cccc3)c1ccccc1)c1ccccc1.[n]12[B@]3([C@](C(=C([C@H]3c3ccccc3)c3ccccc3)c3ccccc3)(c3c(c2cccc1)cccc3)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: 9.6901 ± 0.0008 Å
• b: 9.8569 ± 0.0007 Å
• c: 17.5945 ± 0.0015 Å
• α: 87.561 ± 0.004°
• β: 78.334 ± 0.004°
• γ: 83.695 ± 0.003°
• Cell volume: 1635.5 ± 0.2 ų
• Cell temperature: 274 ± 2 K
• Ambient diffraction temperature: 274 ± 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: 0.0824
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No