Information card for entry 4332252

Structure parameters

• Chemical name: Cu[1-(3-[1,10]phenanthrolin-2-yl-phenyl)- 3-(4-trifluoromethyl-phenyl)-urea]2Cl
• Formula: C52 H34 Cl Cu F6 N8 O2
• Calculated formula: C52 H34 Cl Cu F6 N8 O2
• SMILES: [Cu]12([n]3cccc4ccc5ccc([n]1c5c34)c1cc(ccc1)NC(=O)Nc1ccc(cc1)C(F)(F)F)[n]1cccc3ccc4ccc([n]2c4c13)c1cc(ccc1)NC(=O)Nc1ccc(cc1)C(F)(F)F.[Cl-]
• Title of publication: Metal-Controlled Assembly and Selectivity of a Urea-Based Anion Receptor
• Authors of publication: Amendola, Valeria; Boiocchi, Massimo; Colasson, Benoît; Fabbrizzi, Luigi
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 16
• Pages of publication: 6138 - 6147
• a: 15.412 ± 0.005 Å
• b: 25.957 ± 0.005 Å
• c: 25.514 ± 0.003 Å
• α: 90°
• β: 107.579 ± 0.013°
• γ: 90°
• Cell volume: 9730 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1078
• Residual factor for significantly intense reflections: 0.0928
• Weighted residual factors for significantly intense reflections: 0.224
• Weighted residual factors for all reflections included in the refinement: 0.2341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No