Information card for entry 1552234

Structure parameters

• Formula: C32 H18 B2 Br2 I2
• Calculated formula: C32 H18 B2 Br2 I2
• Title of publication: Selective access to either a doubly boron-doped tetrabenzopentacene or an oxadiborepin from the same precursor
• Authors of publication: Radtke, Julian; Schickedanz, Kai; Bamberg, Marcel; Menduti, Luigi; Schollmeyer, Dieter; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 10.1254 ± 0.0006 Å
• b: 11.9749 ± 0.0007 Å
• c: 23.3063 ± 0.0015 Å
• α: 89.356 ± 0.005°
• β: 89.874 ± 0.005°
• γ: 84.455 ± 0.005°
• Cell volume: 2812.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0988
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No