Information card for entry 4125259

Structure parameters

• Formula: C46 H68 F N5 O2
• Calculated formula: C46 H68 F N5 O2
• SMILES: O=C(Nc1ccc(cc1)C)Nc1ccc(cc1)C.[N+](CCCC)(CCCC)(CCCC)CCCC.O=C(Nc1ccc(cc1)C)Nc1ccc(cc1)C.[F-]
• 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: 23.8541 ± 0.0002 Å
• b: 15.0254 ± 0.0002 Å
• c: 25.4496 ± 0.0003 Å
• α: 90°
• β: 107.328 ± 0.0004°
• γ: 90°
• Cell volume: 8707.59 ± 0.17 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: 0.0964
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections: 0.129
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No