Information card for entry 4320106

Structure parameters

• Formula: C61 H49 Cu N O3 P3 S
• Calculated formula: C61 H49 Cu N O3 P3 S
• SMILES: [Cu](OC1=NS(=O)(=O)c2c1cccc2)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Saccharinate as a Versatile Polyfunctional Ligand. Four Distinct Coordination Modes, Misdirected Valence, and a Dominant Aggregate Structure from a Single Reaction System
• Authors of publication: Larry R. Falvello; Julio Gomez; Isabel Pascual; Milagros Tomás; Esteban P. Urriolabeitia; Arthur J. Schultz
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 4455 - 4463
• a: 20.294 ± 0.003 Å
• b: 19.784 ± 0.002 Å
• c: 24.974 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10027 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.4021
• Residual factor for significantly intense reflections: 0.104
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1984
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No