Information card for entry 7214015

Structure parameters

• Formula: C18 H16 Br N O2
• Calculated formula: C18 H16 Br N O2
• SMILES: c1c(ccc2ccccc12)C(=O)[O-].c1(c(cccc1)Br)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: 4.637 ± 0.0018 Å
• b: 11.658 ± 0.004 Å
• c: 15.392 ± 0.005 Å
• α: 67.925 ± 0.012°
• β: 82.161 ± 0.015°
• γ: 85.996 ± 0.018°
• Cell volume: 763.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1611
• Weighted residual factors for all reflections included in the refinement: 0.1759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No