Information card for entry 7130348

Structure parameters

• Formula: C52 H35 N3 O2
• Calculated formula: C52 H35 N3 O2
• SMILES: O=C1N(C(=O)c2c3c4c(c5c(c6cc(n7c8ccccc8c8c7cccc8)ccc6c4ccc13)cc(n1c3c(cccc3)c3c1cccc3)cc5)cc2)CCCC
• Title of publication: Color-tunable emissive heptagon-embedded polycyclic aromatic dicarboximides
• Authors of publication: Kantarod, Kritchasorn; Soorukram, Darunee; Kuhakarn, Chutima; Surawatanawong, Panida; Wattanathana, Worawat; Reutrakul, Vichai; Leowanawat, Pawaret
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 9.0827 ± 0.0012 Å
• b: 14.2076 ± 0.0018 Å
• c: 15.2875 ± 0.0019 Å
• α: 101.39 ± 0.004°
• β: 104.212 ± 0.004°
• γ: 96.122 ± 0.005°
• Cell volume: 1849.6 ± 0.4 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0467
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No