Information card for entry 7004233

Structure parameters

• Formula: C47 H39 Cu Fe O P2 S
• Calculated formula: C47 H39 Cu Fe O P2 S
• SMILES: [Cu](SC(=O)[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: New reagents for the synthesis of a series of ferrocenoyl functionalized copper and silver chalcogenolate complexes
• Authors of publication: MacDonald, Daniel G.; Corrigan, John F.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 37
• Pages of publication: 5048 - 5053
• a: 9.7676 ± 0.0003 Å
• b: 11.2468 ± 0.0003 Å
• c: 19.1313 ± 0.0005 Å
• α: 75.811 ± 0.001°
• β: 88.09 ± 0.001°
• γ: 71.848 ± 0.001°
• Cell volume: 1934.02 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1002
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No