Information card for entry 1552540

Structure parameters

• Formula: C44 H41 Cl2 N3 O3
• Calculated formula: C44 H41 Cl2 N3 O3
• SMILES: c1c(ccc2c1c1c([nH]2)c2c(cccc2)c2[nH]c3c(c12)c1c([nH]c2c1cc(Cl)cc2)c1c3cccc1)Cl.C1COCC1.C1CCOC1.O1CCCC1
• 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: 12.0286 ± 0.0001 Å
• b: 12.6096 ± 0.0002 Å
• c: 12.8296 ± 0.0002 Å
• α: 74.462 ± 0.001°
• β: 75.361 ± 0.001°
• γ: 86.828 ± 0.001°
• Cell volume: 1813.8 ± 0.04 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: 0.045
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No