Information card for entry 4502561

Structure parameters

• Formula: C21 H25 N O4 S
• Calculated formula: C21 H25 N O4 S
• SMILES: s1cc(cc1)C(=O)[O-].c1(ccccc1)[C@@H](O)[C@H](c1ccccc1)[NH3+].OCC
• Title of publication: Preparation of Supramolecular Thiophene Host System Showing Solid-State Fluorescence by Using Chiral (1R,2S)-2-Amino-1,2-diphenylethanol
• Authors of publication: Shiota, Naoki; Kinuta, Takafumi; Sato, Tomohiro; Tajima, Nobuo; Kuroda, Reiko; Matsubara, Yoshio; Imai, Yoshitane
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 3
• Pages of publication: 1341
• a: 6.0282 ± 0.0008 Å
• b: 14.258 ± 0.0018 Å
• c: 22.795 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1959.2 ± 0.4 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0971
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.1529
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No