Information card for entry 4113132

Structure parameters

• Common name: Cu(I)PETAEA
• Formula: C23 H27 Cu N4 O2 S
• Calculated formula: C23 H27 Cu N4 O2 S
• SMILES: [Cu]123[n]4ccccc4CC[N]1(CCc1[n]2cccc1)CCN3S(=O)(=O)c1ccc(cc1)C
• Title of publication: Identification and Characterization of Monoanionic Tripodal Tetradentate Ligand Complexes of Copper(I) and Copper(II) Involved in Halogen Atom Transfer Reactions
• Authors of publication: Jocelyn M. Goodwin; Marilyn M. Olmstead; Timothy E. Patten
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 14352 - 14353
• a: 11.2403 ± 0.0013 Å
• b: 14.5902 ± 0.001 Å
• c: 13.2472 ± 0.0009 Å
• α: 90°
• β: 98.325 ± 0.007°
• γ: 90°
• Cell volume: 2149.6 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0747
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No