Information card for entry 7157946

Structure parameters

• Formula: C19 H17 Br N2 O
• Calculated formula: C19 H17 Br N2 O
• SMILES: [n+]12cccc3c1c(ccc3)OCc1ccccc1C2.N#CC.[Br-]
• Title of publication: Simple acyclic molecules containing a single charge-assisted O-H group can recognize anions in acetonitrile : water mixtures.
• Authors of publication: Goodwin, Rosemary J.; Blyth, Mitchell T.; Fung, Alfred K. K.; Smith, Leesa M.; Norcott, Philip L.; Tanovic, Sara; Coote, Michelle L.; White, Nicholas G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 12
• Pages of publication: 2794 - 2803
• a: 9.8904 ± 0.0002 Å
• b: 7.3341 ± 0.0002 Å
• c: 22.6009 ± 0.0007 Å
• α: 90°
• β: 97.141 ± 0.003°
• γ: 90°
• Cell volume: 1626.69 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0247
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for all reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0428
• Weighted residual factors for all reflections included in the refinement: 0.0438
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9504
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No