Information card for entry 4024792

Structure parameters

• Formula: C61 H56 Cl8 N3 O5
• Calculated formula: C61 H56 Cl8 N3 O5
• Title of publication: Heterocyclic Annelated Di(perylene bisimide): Constructing Bowl-Shaped Perylene Bisimides by the Combination of Steric Congestion and Ring Strain
• Authors of publication: Hualei Qian; Wan Yue; Yonggang Zhen; Simone Di Motta; Eugenio Di Donato; Fabrizia Negri; Jianqiang Qu; Wei Xu; Daoben Zhu; Zhaohui Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 6275 - 6282
• a: 18.27 ± 0.002 Å
• b: 16.5555 ± 0.0017 Å
• c: 19.663 ± 0.003 Å
• α: 90°
• β: 101.596 ± 0.006°
• γ: 90°
• Cell volume: 5826.2 ± 1.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1055
• Residual factor for significantly intense reflections: 0.0959
• Weighted residual factors for significantly intense reflections: 0.2568
• Weighted residual factors for all reflections included in the refinement: 0.2631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No