Information card for entry 7122835

Structure parameters

• Formula: C45 H61.72 N6 O6.86
• Calculated formula: C45 H61.715 N6 O6.8575
• Title of publication: Fluoride binding by an anionic receptor: tuning the acidity of amide NH groups for basic anion hydrogen bonding and recognition
• Authors of publication: Caltagirone, Claudia; Montis, Riccardo; Lippolis, Vito; Bencini, Andrea; Conti, Luca; Giorgi, Claudia; Horton, Peter; Coles, Simon; Mapp, Lucy K.; Gale, Philip A.; Fusaro, Luca
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 9.4112 ± 0.0003 Å
• b: 14.2754 ± 0.0005 Å
• c: 16.4708 ± 0.001 Å
• α: 84.157 ± 0.004°
• β: 88.236 ± 0.004°
• γ: 85.515 ± 0.003°
• Cell volume: 2194.01 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0826
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No