Information card for entry 4125506

Structure parameters

• Formula: C26 H17 B Br2
• Calculated formula: C26 H17 B Br2
• SMILES: B(c1ccccc1)(c1c2c(Br)cccc2ccc1)c1c2c(Br)cccc2ccc1
• 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: 18.4101 ± 0.0007 Å
• b: 13.605 ± 0.0004 Å
• c: 8.2544 ± 0.0003 Å
• α: 90°
• β: 98.845 ± 0.003°
• γ: 90°
• Cell volume: 2042.89 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0575
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No