Information card for entry 4125273

Structure parameters

• Formula: C52 H64 F5 N5 O5
• Calculated formula: C52 H64 F5 N5 O5
• SMILES: O=C1C(=C(C1=O)Nc1ccc(cc1)F)Nc1ccc(cc1)F.[F-].O=C1C(=C(C1=O)Nc1ccc(cc1)F)Nc1ccc(cc1)F.[N+](CCCC)(CCCC)(CCCC)CCCC.O1CCCC1
• 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: 12.6627 ± 0.0004 Å
• b: 14.9489 ± 0.0005 Å
• c: 15.037 ± 0.0004 Å
• α: 114.772 ± 0.003°
• β: 103.341 ± 0.003°
• γ: 94.373 ± 0.003°
• Cell volume: 2466.09 ± 0.16 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0416
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for all reflections: 0.1032
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9937
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No