Information card for entry 1569918

Structure parameters

• Formula: C43.08 H27.08 Cl9.23 N2 O4
• Calculated formula: C43.0765 H27.0765 Cl9.2295 N2 O4
• Title of publication: π-Extended benzo[1,2:4,5]di[7]annulene bis(dicarboximide)s - a new class of non-alternant polycyclic aromatic dicarboximides.
• Authors of publication: Spengler, Jonas; Zhu, Chongwei; Shoyama, Kazutaka; Würthner, Frank
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 39
• Pages of publication: 10861 - 10866
• a: 18.7021 ± 0.0011 Å
• b: 34.941 ± 0.002 Å
• c: 26.6821 ± 0.0018 Å
• α: 90°
• β: 104.779 ± 0.003°
• γ: 90°
• Cell volume: 16859.1 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0985
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.2103
• Weighted residual factors for all reflections included in the refinement: 0.2312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No