Information card for entry 4505901

Structure parameters

• Formula: C24 H23 N O2
• Calculated formula: C24 H23 N O2
• SMILES: c1(ccc(cc1)C#Cc1cc(ccc1)C)C(=O)[O-].c1(ccccc1)[C@@H](C)[NH3+]
• Title of publication: Novel Means of Controlling the Solid-State Circular Dichroism Property in a Supramolecular Organic Fluorophore Comprising 4-[2-(Methylphenyl)ethynyl]benzoic Acid by Varying the Position of the Methyl Substituent
• Authors of publication: Nishiguchi, Noriaki; Kinuta, Takafumi; Sato, Tomohiro; Nakano, Yoko; Harada, Takunori; Tajima, Nobuo; Fujiki, Michiya; Kuroda, Reiko; Matsubara, Yoshio; Imai, Yoshitane
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 1859
• a: 5.9953 ± 0.0005 Å
• b: 7.2024 ± 0.0006 Å
• c: 44.908 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1939.2 ± 0.3 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 4
• 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: 0.0441
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No