Information card for entry 7117389

Structure parameters

• Formula: C21 H25 Cl Cu N5 S
• Calculated formula: C21 H25 Cl Cu N5 S
• SMILES: [Cu]12(Cl)[n]3c(n(c4ccccc34)C)CN(Cc3[n]1c1ccccc1n3C)CC[S]2C
• 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: 11.2265 ± 0.0011 Å
• b: 14.264 ± 0.0014 Å
• c: 12.7921 ± 0.0012 Å
• α: 90°
• β: 97.221 ± 0.001°
• γ: 90°
• Cell volume: 2032.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No