Information card for entry 4125263

Structure parameters

• Formula: C42 H56 F5 N5 O2
• Calculated formula: C42 H56 F5 N5 O2
• SMILES: [F-].C(=O)(Nc1ccc(cc1)F)Nc1ccc(cc1)F.C(=O)(Nc1ccc(cc1)F)Nc1ccc(cc1)F.[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: 13.2102 ± 0.0003 Å
• b: 14.734 ± 0.0003 Å
• c: 21.0702 ± 0.0005 Å
• α: 90°
• β: 96.2452 ± 0.001°
• γ: 90°
• Cell volume: 4076.75 ± 0.16 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1065
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections: 0.1181
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9679
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No