Information card for entry 7715978

Structure parameters

• Formula: C45 H28 B2 N3
• Calculated formula: C45 H28 B2 N3
• Title of publication: Borylation and rearrangement reactions of azasilaanthracenes to afford B,N-doped nanographenes.
• Authors of publication: Zender, Elena; Valverde, Danillo; Neubaur, Robert; Karger, Sebastian; Virovets, Alexander; Bolte, Michael; Lerner, Hans-Wolfram; Olivier, Yoann; Wagner, Matthias
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 22
• Pages of publication: 9294 - 9300
• a: 12.53928 ± 0.0001 Å
• b: 13.09723 ± 0.0001 Å
• c: 20.87428 ± 0.00018 Å
• α: 104.878 ± 0.0007°
• β: 102.068 ± 0.0007°
• γ: 103.795 ± 0.0007°
• Cell volume: 3081.36 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.5 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No