Information card for entry 7043702

Structure parameters

• Chemical name: syn-4
• Formula: C44 H33 B N2
• Calculated formula: C44 H33 B N2
• SMILES: n1cccc2[C@]3(C(=C([C@H](c4ccccc4)[B@]3([n]3c(c12)cccc3)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.n1cccc2[C@@]3(C(=C([C@@H](c4ccccc4)[B@@]3([n]3c(c12)cccc3)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: 11.3303 ± 0.0005 Å
• b: 17.6684 ± 0.0007 Å
• c: 17.0803 ± 0.0006 Å
• α: 90°
• β: 107.431 ± 0.002°
• γ: 90°
• Cell volume: 3262.3 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No