Information card for entry 7208096

Structure parameters

• Formula: C20 H21 N O3 S
• Calculated formula: C20 H21 N O3 S
• SMILES: c1ccc(cc1)c1ccc(cc1)S(=O)(=O)[O-].c1ccc(cc1)[C@@H](C)[NH3+]
• Title of publication: Dependence of solid-state optical properties on binding groups in biphenyl acid/amine supramolecular organic complexes
• Authors of publication: Okuno, Takahiro; Sakoda, Yumeko; Kinuta, Takafumi; Sato, Tomohiro; Tokutome, Hayato; Tajima, Nobuo; Nakano, Yoko; Fujiki, Michiya; Kuroda, Reiko; Imai, Yoshitane
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 14
• Pages of publication: 4819
• a: 7.357 ± 0.002 Å
• b: 6.1288 ± 0.0017 Å
• c: 20.081 ± 0.006 Å
• α: 90°
• β: 91.129 ± 0.005°
• γ: 90°
• Cell volume: 905.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No