Information card for entry 7106626

Structure parameters

• Common name: Me6TrenCuONPh TfO Triplet
• Formula: C19 H35 Cu F3 N5 O4 S
• Calculated formula: C19 H35 Cu F3 N5 O4 S
• SMILES: [Cu]123([N](CC[N]3(CC[N]1(C)C)CC[N]2(C)C)(C)C)[O]=Nc1ccccc1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: The two spin states of an end-on copper(II)-superoxide mimic
• Authors of publication: Mohammad S. Askari; Brigitte Girard; Muralee Murugesu; Xavier Ottenwaelder
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 8055
• a: 10.5615 ± 0.0011 Å
• b: 13.76 ± 0.0014 Å
• c: 17.3141 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2516.2 ± 0.5 ų
• Cell temperature: 111 ± 2 K
• Ambient diffraction temperature: 111 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No