Information card for entry 7129902

Structure parameters

• Formula: C76.5 H65.5 N0.5 O
• Calculated formula: C76 H64
• Title of publication: Stepwise reduction of a corannulene-based helical molecular nanographene with Na metal
• Authors of publication: Zhou, Zheng; Zhu, Yikun; Fernández-García, Jesús M.; Wei, Zheng; Fernández, Israel; Petrukhina, Marina A.; Martín, Nazario
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 16.2936 ± 0.0003 Å
• b: 21.0583 ± 0.0004 Å
• c: 17.2056 ± 0.0003 Å
• α: 90°
• β: 103.822 ± 0.0009°
• γ: 90°
• Cell volume: 5732.56 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1226
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.1997
• Weighted residual factors for all reflections included in the refinement: 0.231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No