Information card for entry 7027765

Structure parameters

• Formula: C30 H31 O4 P S3 Zn
• Calculated formula: C30 H31 O4 P S3 Zn
• SMILES: [Zn](SC(=O)C)([S]=C(O)C)(SC(=O)C)O.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Thioacetate complexes of Group 12 metals. Structures of [Ph4P][Zn(SC{O}Me)3(H2O)] and [Ph4P][Cd(SC{O}Me)3] †
• Authors of publication: Sampanthar, Jeyagowry T.; Deivaraj, Theivanayagam C.; Vittal, Jagadese J.; Dean, Philip A. W.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 24
• Pages of publication: 4419
• a: 11.616 ± 0.0003 Å
• b: 19.2122 ± 0.0003 Å
• c: 14.3978 ± 0.0003 Å
• α: 90°
• β: 93.281 ± 0.001°
• γ: 90°
• Cell volume: 3207.87 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0981
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections: 0.1157
• Weighted residual factors for significantly intense reflections: 0.1003
• Goodness-of-fit parameter for all reflections: 1.04
• Goodness-of-fit parameter for significantly intense reflections: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No