Information card for entry 7004234

Structure parameters

• Formula: C88 H93 Cu2 Fe2 O5 P3 Se2
• Calculated formula: C88 H93 Cu2 Fe2 O5 P3 Se2
• SMILES: [Cu]12([Cu]([Se]1C(=O)[c]13[cH]4[Fe]56789%101([cH]4[cH]5[cH]36)[cH]1[cH]7[cH]8[cH]9[cH]%101)([Se]2C(=O)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.O(CC)CC.O(CC)CC.O(CC)CC
• 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: 14.7283 ± 0.0006 Å
• b: 16.8262 ± 0.0005 Å
• c: 17.1464 ± 0.0006 Å
• α: 105.192 ± 0.002°
• β: 103.36 ± 0.002°
• γ: 91.768 ± 0.002°
• Cell volume: 3970.8 ± 0.3 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: 0.1204
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1621
• Weighted residual factors for all reflections included in the refinement: 0.2
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No