Information card for entry 7214690

Structure parameters

• Formula: C23 H18 F6 O4
• Calculated formula: C23 H18 F6 O4
• SMILES: c1(ccc(cc1)O)C(c1ccc(cc1)O)(C(F)(F)F)C(F)(F)F.C1(=O)C=C(C(=O)C=C1C)C
• Title of publication: Solid-state visible molecular recognition system of bisphenol A and its derivatives by solid co-grinding crystallization with benzoquinone
• Authors of publication: Iwase, Noriaki; Kobayashi, Yuhei; Kinuta, Takafumi; Sato, Tomohiro; Tajima, Nobuo; Kuroda, Reiko; Matsubara, Yoshio; Imai, Yoshitane
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 8599
• a: 11.1508 ± 0.0007 Å
• b: 7.3171 ± 0.0005 Å
• c: 24.5176 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2000.4 ± 0.2 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No