Information card for entry 1552233

Structure parameters

• Formula: C32 H18 B2 O
• Calculated formula: C32 H18 B2 O
• SMILES: O1B2c3c4c(c5c2c(c2c6B1c1c7c(cccc7c6ccc2)ccc1)ccc5)cccc4ccc3
• 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: 3.8376 ± 0.0006 Å
• b: 13.5325 ± 0.0014 Å
• c: 38.521 ± 0.006 Å
• α: 90°
• β: 93.02 ± 0.012°
• γ: 90°
• Cell volume: 1997.7 ± 0.5 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: 0.2342
• Residual factor for significantly intense reflections: 0.1307
• Weighted residual factors for significantly intense reflections: 0.2252
• Weighted residual factors for all reflections included in the refinement: 0.272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.78
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No