Information card for entry 7214016

Structure parameters

• Formula: C18 H16 Br N O2
• Calculated formula: C18 H16 Br N O2
• SMILES: Brc1cc(ccc1)C[NH3+].c1c(ccc2ccccc12)C(=O)[O-]
• 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: 10.6279 ± 0.0009 Å
• b: 8.7139 ± 0.0007 Å
• c: 33.989 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3147.7 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0913
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No