Information card for entry 7117390

Structure parameters

• Formula: C52 H66 Cu2 F6 N10 O8 S4
• Calculated formula: C52 H66 Cu2 F6 N10 O8 S4
• Title of publication: Side-on cupric-superoxo triplet complexes as competent agents for H-abstraction relevant to the active site of PHM
• Authors of publication: B. N. Sanchez-Eguia; M. Flores-Alamo; M. Orio; I. Castillo
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 11134
• a: 47.532 ± 0.004 Å
• b: 11.8821 ± 0.0005 Å
• c: 29.711 ± 0.002 Å
• α: 90°
• β: 135.477 ± 0.015°
• γ: 90°
• Cell volume: 11766 ± 3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0998
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1569
• Weighted residual factors for all reflections included in the refinement: 0.1848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No