Information card for entry 7048429

Structure parameters

• Formula: C55 H64 Cl2 Cu N2 O2 S2
• Calculated formula: C55 H64 Cl2 Cu N2 O2 S2
• Title of publication: [Cu^II{(L^ISQ)˙^-}₂] (H₂L: thioether-appended o-aminophenol ligand) monocation triggers change in donor site from N₂O₂ to N₂O₍₂₎S and valence-tautomerism.
• Authors of publication: Rajput, Amit; Saha, Anannya; Barman, Suman K.; Lloret, Francesc; Mukherjee, Rabindranath
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 5
• Pages of publication: 1795 - 1813
• a: 13.989 ± 0.005 Å
• b: 14.305 ± 0.005 Å
• c: 14.578 ± 0.005 Å
• α: 116.581 ± 0.005°
• β: 99.606 ± 0.005°
• γ: 95.29 ± 0.005°
• Cell volume: 2525.8 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.1061
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.1798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No