Information card for entry 4113133

Structure parameters

• Common name: BrCu(PETAEA)^.^THF
• Formula: C27 H35 Br Cu N4 O3 S
• Calculated formula: C27 H35 Br Cu N4 O3 S
• SMILES: [Cu]123(Br)[n]4ccccc4CC[N]1(CCc1[n]2cccc1)CCN3S(=O)(=O)c1ccc(cc1)C.O1CCCC1
• 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: 9.156 ± 0.002 Å
• b: 10.049 ± 0.003 Å
• c: 30.571 ± 0.008 Å
• α: 90°
• β: 96.566 ± 0.006°
• γ: 90°
• Cell volume: 2794.3 ± 1.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.1517
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 0.811
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No