Information card for entry 7130148

Structure parameters

• Formula: C30 H21 N3 O
• Calculated formula: C30 H21 N3 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: 14.826 ± 0.004 Å
• b: 5.85 ± 0.003 Å
• c: 25.15 ± 0.007 Å
• α: 90°
• β: 94.39 ± 0.0009°
• γ: 90°
• Cell volume: 2174.9 ± 1.4 ų
• Cell temperature: 151 ± 2 K
• Ambient diffraction temperature: 151 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No