Information card for entry 7117309

Structure parameters

• Formula: C22 H40 Cu F2 N4 O8 S4
• Calculated formula: C22 H40 Cu F2 N4 O8 S4
• SMILES: C[NH]1CC[NH](C)[Cu]21([OH2])([NH](C)CC[NH]2C)[OH2].c1(cc(ccc1C)F)SS(=O)(=O)[O-].c1(cc(ccc1C)F)SS(=O)(=O)[O-]
• Title of publication: CO2-promoted oxidative cross-coupling reaction for C-S bond formation via masked strategy in an odourless way
• Authors of publication: Zongjun Qiao; Nanyang Ge; Xuefeng Jiang
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 10295
• a: 7.5312 ± 0.0015 Å
• b: 8.2038 ± 0.0016 Å
• c: 13.344 ± 0.003 Å
• α: 92.852 ± 0.003°
• β: 93.152 ± 0.004°
• γ: 107.116 ± 0.003°
• Cell volume: 784.9 ± 0.3 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1716
• Weighted residual factors for all reflections included in the refinement: 0.1777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No