Information card for entry 7214014

Structure parameters

• Formula: C18 H16 Cl N O2
• Calculated formula: C18 H16 Cl N O2
• SMILES: c1(ccc2ccccc2c1)C(=O)[O-].c1(cc(ccc1)Cl)C[NH3+]
• Title of publication: Control of crystal structures of fluorescent two-component supramolecular systems by varying substituents and their positions
• Authors of publication: Tanaka, Yuki; Tabata, Hideyuki; Tajima, Nobuo; Kuroda, Reiko; Imai, Yoshitane
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 9
• Pages of publication: 1741
• a: 10.5204 ± 0.0007 Å
• b: 8.7184 ± 0.0006 Å
• c: 33.531 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3075.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No