Information card for entry 7127893

Structure parameters

• Formula: C31.45 H17.45 B2 Cl1.36 F18 N O0
• Calculated formula: C31.456 H17.456 B2 Cl1.368 F18 N
• Title of publication: BNB-doped phenalenyls - aromaticity switch upon one-electron reduction.
• Authors of publication: Crumbach, Merian; Ayhan, Ozan; Fritze, Lars; Sprenger, Jan A. P.; Zapf, Ludwig; Finze, Maik; Helten, Holger
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 19
• Pages of publication: 2408 - 2411
• a: 20.0781 ± 0.0007 Å
• b: 7.6006 ± 0.0003 Å
• c: 22.0644 ± 0.0007 Å
• α: 90°
• β: 100.534 ± 0.001°
• γ: 90°
• Cell volume: 3310.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 7
• 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: 0.086
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1653
• Weighted residual factors for all reflections included in the refinement: 0.1801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No