Information card for entry 4125508

Structure parameters

• Formula: C29 H23 B
• Calculated formula: C29 H23 B
• SMILES: B1(c2cccc3cccc(c23)c2cccc3cccc1c23)c1c(cc(cc1C)C)C
• Title of publication: Facile Route to Quadruply Annulated Borepins.
• Authors of publication: Schickedanz, Kai; Radtke, Julian; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 7
• Pages of publication: 2842 - 2851
• a: 15.526 ± 0.0009 Å
• b: 9.0436 ± 0.0005 Å
• c: 15.7165 ± 0.0009 Å
• α: 90°
• β: 113.022 ± 0.004°
• γ: 90°
• Cell volume: 2031 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0579
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No