Information card for entry 1552537

Structure parameters

• Formula: C45 H39 Cl2 N3 O
• Calculated formula: C45 H39 Cl2 N3 O
• SMILES: c12c3ccc4c1c1c(c5ccccc5c5n(c6c(c15)c1c(c5ccccc65)n(CCCC)c5c1c2c(o3)cc5)CCCC)n4CCCC.C(Cl)Cl
• 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: 10.881 ± 0.004 Å
• b: 13.068 ± 0.007 Å
• c: 13.624 ± 0.007 Å
• α: 114.604 ± 0.018°
• β: 92.906 ± 0.005°
• γ: 97.348 ± 0.01°
• Cell volume: 1735.2 ± 1.5 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: 0.099
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1619
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No