Information card for entry 7208094

Structure parameters

• Formula: C21 H21 N O2
• Calculated formula: C21 H21 N O2
• SMILES: c1(ccc(cc1)c1ccccc1)C(=O)[O-].c1(ccccc1)[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: 7.0066 ± 0.0006 Å
• b: 6.2397 ± 0.0005 Å
• c: 19.8205 ± 0.0017 Å
• α: 90°
• β: 96.494 ± 0.002°
• γ: 90°
• Cell volume: 860.97 ± 0.13 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No