Information card for entry 1552539

Structure parameters

• Formula: C96 H102 N6 O6 S2
• Calculated formula: C96 H102 N6 O6 S2
• Title of publication: Facile synthesis of fluorescent hetero[8]circulene analogues with tunable solubilities and optical properties
• Authors of publication: Matsuo, Yusuke; Chen, Fengkun; Kise, Koki; Tanaka, Takayuki; Osuka, Atsuhiro
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 14.877 ± 0.002 Å
• b: 15.0887 ± 0.0014 Å
• c: 17.9227 ± 0.0012 Å
• α: 71.32 ± 0.005°
• β: 89.99 ± 0.011°
• γ: 89.98 ± 0.012°
• Cell volume: 3811.3 ± 0.7 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1699
• Weighted residual factors for all reflections included in the refinement: 0.1747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No