Information card for entry 7117391

Structure parameters

• Formula: C42 H50 Br Cl3 Cu2 N10 O8 S2
• Calculated formula: C42 H50 Br Cl3 Cu2 N10 O8 S2
• 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: 8.1746 ± 0.0004 Å
• b: 23.0559 ± 0.0009 Å
• c: 13.4166 ± 0.0006 Å
• α: 90°
• β: 103.092 ± 0.001°
• γ: 90°
• Cell volume: 2462.94 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0847
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No