Information card for entry 4071632

Structure parameters

• Chemical name: 1,2,3,4,5-pentaphenylborole dianion
• Formula: C42 H41 B K2 O2
• Calculated formula: C42 H41 B K2 O2
• SMILES: B1(C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.[K][O]1CCCC1.[K][O]1CCCC1
• Title of publication: Synthesis and Structural Characterization of Pentaarylboroles and Their Dianions
• Authors of publication: So, Cheuk-Wai; Watanabe, Daisuke; Wakamiya, Atsushi; Yamaguchi, Shigehiro
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 14
• Pages of publication: 3496
• a: 12.98 ± 0.003 Å
• b: 13.155 ± 0.003 Å
• c: 13.21 ± 0.003 Å
• α: 106.095 ± 0.0016°
• β: 112.617 ± 0.0017°
• γ: 108.978 ± 0.0016°
• Cell volume: 1747.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No