Information card for entry 4312211

Structure parameters

• Chemical name: Bis(triphenylphosphine-P)-(3-Hydroxy-3-(4-methylphenyl)-2-propen dithioate-S,S')copper(I)
• Formula: C46 H39 Cu O P2 S2
• Calculated formula: C46 H39 Cu O P2 S2
• SMILES: [Cu]1([S]=C(S1)/C=C(O)/c1ccc(cc1)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis, Characterization, and Tautomerism of Four Novel Copper(I) Complexes from 3-Hydroxy-3-(p-R-phenyl)-2-propenedithioic Acids
• Authors of publication: Iván García-Orozco; José G. López-Cortés; M. Carmen Ortega-Alfaro; Rubén Alfredo Toscano; Guillermo Penieres-Carrillo; Cecilio Alvarez-Toledano
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 8572 - 8576
• a: 13.947 ± 0.002 Å
• b: 10.828 ± 0.002 Å
• c: 26.508 ± 0.003 Å
• α: 90°
• β: 92.75 ± 0.001°
• γ: 90°
• Cell volume: 3998.6 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1351
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.131
• 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