Information card for entry 2229973

Structure parameters

• Chemical name: (2-Methyl-4-oxo-4<i>H</i>-pyran-3-olato-κ^2^<i>O</i>^3^,<i>O</i>^4^)bis(triphenylphosphane-κ<i>P</i>)copper(I)‒triphenylphosphane‒methanol (1/1/1)
• Formula: C61 H54 Cu O4 P3
• Calculated formula: C61 H54 Cu O4 P3
• SMILES: [Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)Oc2c(C)occc2=[O]1.P(c1ccccc1)(c1ccccc1)c1ccccc1.OC
• Title of publication: (2-Methyl-4-oxo-4<i>H</i>-pyran-3-olato-κ^2^<i>O</i>^3^,<i>O</i>^4^)bis(triphenylphosphane-κ<i>P</i>)copper(I)‒triphenylphosphane‒methanol (1/1/1)
• Authors of publication: Muller, Fabian M. A.; Muller, Theunis J.; Steyl, Gideon
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: m581 - m582
• a: 20.5253 ± 0.0007 Å
• b: 13.5716 ± 0.0004 Å
• c: 20.3129 ± 0.0007 Å
• α: 90°
• β: 119.205 ± 0.001°
• γ: 90°
• Cell volume: 4939.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0695
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes