Information card for entry 7061245

Structure parameters

• Formula: C19 H11 F4 N O2
• Calculated formula: C19 H11 F4 N O2
• SMILES: Fc1c(c(F)c(F)c(c1F)C#N)C#Cc1ccc(OC2COCC2)cc1
• 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: 6.1206 ± 0.0003 Å
• b: 22.0913 ± 0.001 Å
• c: 11.8054 ± 0.0006 Å
• α: 90°
• β: 97.582 ± 0.005°
• γ: 90°
• Cell volume: 1582.28 ± 0.13 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No