Information card for entry 7048431

Structure parameters

• Formula: C54 H62 Cu F6 N2 O2 P S2
• Calculated formula: C54 H62 Cu F6 N2 O2 P 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: 9.9338 ± 0.0008 Å
• b: 13.5539 ± 0.0011 Å
• c: 19.4159 ± 0.0017 Å
• α: 94.07 ± 0.002°
• β: 103.437 ± 0.002°
• γ: 92.262 ± 0.002°
• Cell volume: 2532 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1415
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.2016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No