Information card for entry 4125270

Structure parameters

• Formula: C44 H50 Cl2 F N7 O3
• Calculated formula: C44 H50 Cl2 F N7 O3
• SMILES: N(c1ccccc1)C(=O)Nc1ccccc1.O=C(Nc1ccccc1)Nc1ccccc1.O=C(Nc1ccccc1)Nc1ccccc1.[N+](C)(C)(C)C.C(Cl)Cl.[F-]
• 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: 22.8897 ± 0.0002 Å
• b: 15.1701 ± 0.0001 Å
• c: 24.7223 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8584.55 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for all reflections: 0.1536
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.1528
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9797
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No