Information card for entry 4500360

Structure parameters

• Formula: C20 H21 N O3
• Calculated formula: C20 H21 N O3
• SMILES: c1c(ccc2ccccc12)C(=O)[O-].c1(ccc(cc1)OC)C(C)[NH3+]
• Title of publication: Crystal Structures and Solid-State Optical Properties of Supramolecular Organic Fluorophore Composed of 1D Columnar Network Structure Consisting of Fluorescent 2-Naphthalenecarboxylic Acid
• Authors of publication: Nishiguchi, Noriaki; Sato, Tomohiro; Kinuta, Takafumi; Kuroda, Reiko; Matsubara, Yoshio; Imai, Yoshitane
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 827
• a: 7.2024 ± 0.0005 Å
• b: 6.0955 ± 0.0004 Å
• c: 37.705 ± 0.003 Å
• α: 90°
• β: 90.524 ± 0.001°
• γ: 90°
• Cell volume: 1655.3 ± 0.2 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No