Information card for entry 1552535

Structure parameters

• Formula: C41 H33 N3 O4
• Calculated formula: C41 H33 N3 O4
• SMILES: c12c3ccc4c1c1c(c5ccccc5c5c1c1c(c6ccccc6c6c1c1c(ccc(c21)O3)N6)N5)N4.CC(=O)C.CC(=O)C.CC(=O)C
• 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: 10.5647 ± 0.0016 Å
• b: 21.451 ± 0.004 Å
• c: 13.969 ± 0.002 Å
• α: 90°
• β: 91.911 ± 0.005°
• γ: 90°
• Cell volume: 3163.9 ± 0.9 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No