Information card for entry 4320109

Structure parameters

• Formula: C14 H20 Cu N6 O6 S2
• Calculated formula: C14 H20 Cu N6 O6 S2
• SMILES: [Cu]([NH3])(N1S(=O)(=O)c2c(C1=O)cccc2)(N1S(=O)(=O)c2c(C1=O)cccc2)([NH3])([NH3])[NH3]
• 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: 7.374 ± 0.003 Å
• b: 12.775 ± 0.003 Å
• c: 10.327 ± 0.003 Å
• α: 90°
• β: 98.94 ± 0.03°
• γ: 90°
• Cell volume: 961 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.4111
• Residual factor for significantly intense reflections: 0.1042
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No