Information card for entry 4515916

Structure parameters

• Formula: C16 H9 F5 O
• Calculated formula: C16 H9 F5 O
• SMILES: Fc1c(c(F)c(F)c(F)c1F)C#Cc1ccc(OCC)cc1
• Title of publication: Development of Novel Solid-State Light-Emitting Materials Based on Pentafluorinated Tolane Fluorophores.
• Authors of publication: Yamada, Shigeyuki; Mitsuda, Akira; Miyano, Kazuya; Tanaka, Tsuyoshi; Morita, Masato; Agou, Tomohiro; Kubota, Toshio; Konno, Tsutomu
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 9105 - 9113
• a: 6.45 ± 0.0003 Å
• b: 7.2271 ± 0.0004 Å
• c: 15.5635 ± 0.0008 Å
• α: 100.475 ± 0.004°
• β: 94.555 ± 0.004°
• γ: 97.516 ± 0.004°
• Cell volume: 703.3 ± 0.06 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: 0.0593
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No