Information card for entry 4320110

Structure parameters

• Formula: C14 H22 Cu N6 O7 S2
• Calculated formula: C14 H22 Cu N6 O7 S2
• SMILES: [Cu]([NH3])([NH3])([NH3])([NH3])(N1S(=O)(=O)c2c(C1=O)cccc2)OS1(=O)=NC(=O)c2ccccc12.O
• 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: 7.045 ± 0.001 Å
• b: 10.578 ± 0.002 Å
• c: 13.967 ± 0.003 Å
• α: 98.05 ± 0.03°
• β: 92.39 ± 0.03°
• γ: 99.08 ± 0.03°
• Cell volume: 1015.5 ± 0.3 ų
• Cell temperature: 566 ± 2 K
• Ambient diffraction temperature: 566 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for all reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.0668
• Goodness-of-fit parameter for all reflections: 1.045
• Goodness-of-fit parameter for significantly intense reflections: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No