Information card for entry 4125277

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: 23.787 ± 0.007 Å
• b: 14.962 ± 0.005 Å
• c: 25.156 ± 0.008 Å
• α: 90°
• β: 107.93 ± 0.02°
• γ: 90°
• Cell volume: 8518 ± 5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0929
• Residual factor for significantly intense reflections: 0.0929
• Weighted residual factors for significantly intense reflections: 0.2381
• Weighted residual factors for all reflections included in the refinement: 0.2381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No