Information card for entry 1507490

Structure parameters

• Formula: C48 H38 Cu N3 O3 P2
• Calculated formula: C48 H38 Cu N3 O3 P2
• SMILES: [Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2cccc3ccc4ccc[n]1c4c23.O=N(=O)[O-]
• Title of publication: Synthesis of 2-arylbenzo[b]furans via copper(I)-catalyzed coupling of o-iodophenols and aryl acetylenes.
• Authors of publication: Bates, Craig G.; Saejueng, Pranorm; Murphy, Jaclyn M.; Venkataraman, D.
• Journal of publication: Organic letters
• Year of publication: 2002
• Journal volume: 4
• Journal issue: 26
• Pages of publication: 4727 - 4729
• a: 10.0266 ± 0.0002 Å
• b: 19.7098 ± 0.0005 Å
• c: 10.6355 ± 0.0003 Å
• α: 90°
• β: 103.203 ± 0.0009°
• γ: 90°
• Cell volume: 2046.25 ± 0.09 ų
• Cell temperature: 298 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0241
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No