Information card for entry 7043599

Structure parameters

• Chemical name: YK_PPh_PF6
• Formula: C26 H20 F6 P2
• Calculated formula: C26 H20 F6 P2
• SMILES: [P+]1(C(=Cc2c1cccc2)c1ccccc1)(c1ccccc1)c1ccccc1.[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: 9.1887 ± 0.0002 Å
• b: 19.4913 ± 0.0003 Å
• c: 13.1164 ± 0.0002 Å
• α: 90°
• β: 101.323 ± 0.0014°
• γ: 90°
• Cell volume: 2303.42 ± 0.07 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 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: 0.0405
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No