Information card for entry 7043597

Structure parameters

• Chemical name: YK_PR_PF6
• Formula: C22 H20 F6 O P2
• Calculated formula: C22 H20 F6 O P2
• SMILES: [P+]1(C(=Cc2c1cccc2)c1ccccc1)(c1ccccc1)CCO.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Effects of counter anions, P-substituents, and solvents on optical and photophysical properties of 2-phenylbenzo[b]phospholium salts
• Authors of publication: Koyanagi, Yoshinari; Kawaguchi, Shogo; Fujii, Kaori; Kimura, Yoshifumi; Sasamori, Takahiro; Tokitoh, Norihiro; Matano, Yoshihiro
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 9.0781 ± 0.0004 Å
• b: 10.6021 ± 0.0005 Å
• c: 11.4141 ± 0.0004 Å
• α: 76.15 ± 0.003°
• β: 87.971 ± 0.003°
• γ: 86.907 ± 0.003°
• Cell volume: 1064.79 ± 0.08 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0375
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No