Information card for entry 4125274

Structure parameters

• Formula: C48 H56 Cl4 F N5 O4
• Calculated formula: C48 H56 Cl4 F N5 O4
• SMILES: [F-].O=C1C(=C(C1=O)Nc1ccc(cc1)Cl)Nc1ccc(cc1)Cl.O=C1C(=C(C1=O)Nc1ccc(cc1)Cl)Nc1ccc(cc1)Cl.[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: 17.3563 ± 0.0004 Å
• b: 15.9395 ± 0.0003 Å
• c: 17.7772 ± 0.0004 Å
• α: 90°
• β: 108.149 ± 0.002°
• γ: 90°
• Cell volume: 4673.4 ± 0.18 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0826
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for all reflections: 0.293
• Weighted residual factors for significantly intense reflections: 0.2897
• Weighted residual factors for all reflections included in the refinement: 0.293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0047
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No