Information card for entry 7130151

Structure parameters

• Formula: C31 H22 N2 O
• Calculated formula: C31 H22 N2 O
• 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: 14.42 ± 0.005 Å
• b: 37.96 ± 0.009 Å
• c: 8.121 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4445 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.2719
• Residual factor for significantly intense reflections: 0.1329
• Weighted residual factors for significantly intense reflections: 0.2932
• Weighted residual factors for all reflections included in the refinement: 0.3942
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No