Information card for entry 4325012

Structure parameters

• Formula: C54 H45 Cu O2 P2 S3 W
• Calculated formula: C54 H45 Cu O2 P2 S3 W
• SMILES: c1(ccccc1)S[Cu]12[W](=O)(=O)(S1)S2.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• Title of publication: Dangling Thiyl Radical: Stabilized in [PPh4]2[(bdt)WVI(O)(μ-S)2CuI(SC6H4S.)]
• Authors of publication: Moumita Bose; Golam Moula; Ameerunisha Begum; Sabyasachi Sarkar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 3852 - 3854
• a: 9.864 ± 0.005 Å
• b: 18.786 ± 0.005 Å
• c: 25.7 ± 0.005 Å
• α: 90 ± 0.005°
• β: 91.07 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 4762 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1581
• Weighted residual factors for all reflections included in the refinement: 0.1773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.337
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No