Information card for entry 7061242

Structure parameters

• Formula: C17 H11 F5 O2
• Calculated formula: C17 H11 F5 O2
• SMILES: O(c1ccc(C#Cc2c(F)c(F)c(F)c(F)c2F)cc1)CCOC
• Title of publication: Fluorinated tolane-based fluorophores bearing a branched flexible unit with aggregation-induced emission enhancement characteristics
• Authors of publication: Yamada, Shigeyuki; Sato, Masaya; Uto, Eiji; Kataoka, Mitsuki; Morita, Masato; Konno, Tsutomu
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 7
• Pages of publication: 3392 - 3400
• a: 8.9965 ± 0.0003 Å
• b: 7.9831 ± 0.0003 Å
• c: 21.596 ± 0.0009 Å
• α: 90°
• β: 94.474 ± 0.004°
• γ: 90°
• Cell volume: 1546.3 ± 0.1 ų
• Cell temperature: 299 K
• Ambient diffraction temperature: 299 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: 0.0702
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No