Information card for entry 7130153

Structure parameters

• Formula: C72.1 H76.8 B2 Br2 N8 O8.6
• Calculated formula: C72.1 H76.8 B2 Br2 N8 O8.6
• Title of publication: B,N-doped PAHs from Tridentate ‘Defects’ - a Bottom-up Convergent Approach for π-Extended Systems
• Authors of publication: Farinone, Marco; Kijewska, Monika; Cybińska, Joanna; Siczek, Milosz; Pawlicki, Miłosz
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 27.431 ± 0.008 Å
• b: 12.568 ± 0.003 Å
• c: 19.588 ± 0.005 Å
• α: 90°
• β: 90.23 ± 0.03°
• γ: 90°
• Cell volume: 6753 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.206
• Weighted residual factors for all reflections included in the refinement: 0.2168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No