Information card for entry 7130150

Structure parameters

• Formula: C29 H20 N4 O
• Calculated formula: C29 H20 N4 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: 8.829 ± 0.004 Å
• b: 9.614 ± 0.004 Å
• c: 25.805 ± 0.009 Å
• α: 91.74 ± 0.02°
• β: 94.62 ± 0.03°
• γ: 92.97 ± 0.03°
• Cell volume: 2179 ± 1.5 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: 0.0824
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.248
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No