Information card for entry 4125267

Structure parameters

• Formula: C33 H58 F N3 O2
• Calculated formula: C33 H58 F N3 O2
• SMILES: [F-].O.O=C(Nc1ccc(cc1)CC)Nc1ccc(cc1)CC.[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: 12.3667 ± 0.00006 Å
• b: 17.56165 ± 0.00009 Å
• c: 15.47775 ± 0.00008 Å
• α: 90°
• β: 94.266 ± 0.0005°
• γ: 90°
• Cell volume: 3352.14 ± 0.03 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.129
• Residual factor for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections: 0.5489
• Weighted residual factors for significantly intense reflections: 0.5334
• Weighted residual factors for all reflections included in the refinement: 0.5489
• Goodness-of-fit parameter for all reflections included in the refinement: 2.9913
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No