Information card for entry 4024793

Structure parameters

• Formula: C54.75 H52.5 Cl1.5 N2 O4 S
• Calculated formula: C54.75 H52.5 Cl1.5 N2 O4 S
• 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: 8.3321 ± 0.0014 Å
• b: 15.291 ± 0.003 Å
• c: 20.134 ± 0.004 Å
• α: 73.673 ± 0.004°
• β: 86.124 ± 0.006°
• γ: 85.033 ± 0.006°
• Cell volume: 2450.1 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1064
• Residual factor for significantly intense reflections: 0.0962
• Weighted residual factors for significantly intense reflections: 0.2987
• Weighted residual factors for all reflections included in the refinement: 0.3143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.285
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No