Information card for entry 7214013

Structure parameters

• Formula: C18 H16 Cl N O2
• Calculated formula: C18 H16 Cl N O2
• SMILES: c1(ccc2ccccc2c1)C(=O)[O-].c1(c(cccc1)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: 18.615 ± 0.002 Å
• b: 6.0317 ± 0.0007 Å
• c: 29.072 ± 0.004 Å
• α: 90°
• β: 105.908 ± 0.002°
• γ: 90°
• Cell volume: 3139.2 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No