Information card for entry 7208097

Structure parameters

• Formula: C14 H16 N O3 S
• Calculated formula: C14 H16 N O3 S
• 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: 29.1775 ± 0.0014 Å
• b: 6.2427 ± 0.0003 Å
• c: 7.2407 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1318.87 ± 0.1 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No