Information card for entry 4125258

Structure parameters

• Formula: C42 H60 F N5 O2
• Calculated formula: C42 H60 F N5 O2
• SMILES: N(c1ccccc1)C(=O)Nc1ccccc1.N(c1ccccc1)C(=O)Nc1ccccc1.[F-].[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Hydrogen-Bonded Homoleptic Fluoride-Diarylurea Complexes: Structure, Reactivity, and Coordinating Power.
• Authors of publication: Pfeifer, Lukas; Engle, Keary M.; Pidgeon, George W.; Sparkes, Hazel A.; Thompson, Amber L.; Brown, John M.; Gouverneur, Véronique
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 40
• Pages of publication: 13314
• a: 24.017 ± 0.0004 Å
• b: 14.3831 ± 0.0002 Å
• c: 26.8362 ± 0.0004 Å
• α: 90°
• β: 121.301 ± 0.002°
• γ: 90°
• Cell volume: 7921 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0503
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for all reflections: 0.1002
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9715
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No