Information card for entry 7030022

Structure parameters

• Formula: C20 H20 Cu F6 N4 O7 S2
• Calculated formula: C20 H20 Cu F6 N4 O7 S2
• SMILES: c1cccc2C[N]34Cc5cccc[n]5[Cu]4([n]12)([n]1ccccc1C3)[OH2].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Insights into water coordination associated with the Cu(II)/Cu(I) electron transfer at a biomimetic Cu centre.
• Authors of publication: Porras Gutiérrez, Ana Gabriela; Zeitouny, Joceline; Gomila, Antoine; Douziech, Bénédicte; Cosquer, Nathalie; Conan, Françoise; Reinaud, Olivia; Hapiot, Philippe; Le Mest, Yves; Lagrost, Corinne; Le Poul, Nicolas
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 17
• Pages of publication: 6436 - 6445
• a: 14.9351 ± 0.0007 Å
• b: 15.2381 ± 0.0007 Å
• c: 23.2704 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5295.9 ± 0.4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No