Information card for entry 7238243

Structure parameters

• Formula: C21 H20 O4
• Calculated formula: C21 H20 O4
• Title of publication: Molecular recognition of bisphenol A and its derivatives using p-benzoquinone
• Authors of publication: Iwase, Noriaki; Kinuta, Takafumi; Tajima, Nobuo; Sato, Tomohiro; Kuroda, Reiko; Matsubara, Yoshio; Imai, Yoshitane
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 3195
• a: 22.0528 ± 0.0018 Å
• b: 6.3612 ± 0.0005 Å
• c: 24.693 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3464 ± 0.5 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No