Information card for entry 7101529

Structure parameters

• Formula: C83 H64 Cl6 N2 O4 S2
• Calculated formula: C83 H64 Cl6 N2 O4 S2
• Title of publication: S-heterocyclic annelated perylene bisimide:synthesis and co-crystal with pyrene
• Authors of publication: Zhaohui Wang; Caiming Liu; Hualei Qian
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 44
• a: 10.435 ± 0.002 Å
• b: 17.055 ± 0.003 Å
• c: 20.962 ± 0.004 Å
• α: 108.74 ± 0.003°
• β: 101.183 ± 0.003°
• γ: 94.073 ± 0.002°
• Cell volume: 3430.1 ± 1.2 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: 0.0707
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No