Information card for entry 4125261

Structure parameters

• Formula: C42 H56 Cl4 F N5 O2
• Calculated formula: C42 H56 Cl4 F N5 O2
• SMILES: C(=O)(Nc1ccc(cc1)Cl)Nc1ccc(cc1)Cl.[F-].C(=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: 23.8256 ± 0.0002 Å
• b: 14.9792 ± 0.0001 Å
• c: 25.1935 ± 0.0002 Å
• α: 90°
• β: 107.918 ± 0.0009°
• γ: 90°
• Cell volume: 8555.2 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• 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: 0.034
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for all reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9901
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No