Information card for entry 4073439

Structure parameters

• Formula: C13 H4 Cu F15 N4 O4 S
• Calculated formula: C13 H4 Cu F15 N4 O4 S
• SMILES: C([Cu]1([n]2c(C(F)(F)F)cc(C(F)(F)F)n2Cn2c(C(F)(F)F)cc(C(F)(F)F)[n]12)OS(=O)(=O)C(F)(F)F)#[O]
• Title of publication: Trifluoromethyl-Substituted Bis(pyrazolyl)methanes as Ligands for Copper and Silver: Synthesis and Spectroscopic and Structural Characterization
• Authors of publication: Pampaloni, Guido; Peloso, Riccardo; Belletti, Daniele; Graiff, Claudia; Tiripicchio, Antonio
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 17
• Pages of publication: 4278
• a: 10.818 ± 0.003 Å
• b: 14.758 ± 0.005 Å
• c: 13.283 ± 0.003 Å
• α: 90°
• β: 95.407 ± 0.005°
• γ: 90°
• Cell volume: 2111.2 ± 1 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.096
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No