Information card for entry 7061244

Structure parameters

• Formula: C18 H13 F5 O2
• Calculated formula: C18 H13 F5 O2
• SMILES: O(c1ccc(C#Cc2c(F)c(F)c(F)c(F)c2F)cc1)C(COC)C
• 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: 7.5715 ± 0.0006 Å
• b: 10.6727 ± 0.0006 Å
• c: 11.9855 ± 0.0007 Å
• α: 65.696 ± 0.006°
• β: 71.888 ± 0.006°
• γ: 76.943 ± 0.006°
• Cell volume: 833.57 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1695
• Residual factor for significantly intense reflections: 0.1432
• Weighted residual factors for significantly intense reflections: 0.4805
• Weighted residual factors for all reflections included in the refinement: 0.5001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.933
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No