Information card for entry 1552536

Structure parameters

• Formula: C44 H41 Cl0 N3
• Calculated formula: C44 H41 N3
• SMILES: c12cccc3c1c1c(c4ccccc4c4c1c1c(c5ccccc5c5c1c1c(cccc21)n5CCCC)n4CCCC)n3CCCC
• 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: 8.191 ± 0.003 Å
• b: 35.062 ± 0.011 Å
• c: 11.513 ± 0.003 Å
• α: 90°
• β: 107.607 ± 0.005°
• γ: 90°
• Cell volume: 3151.6 ± 1.7 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.17
• Weighted residual factors for all reflections included in the refinement: 0.1769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No