Information card for entry 7106627

Structure parameters

• Common name: Me6TrenCuONPh SbF6 purple
• Formula: C22 H43 Cu F6 N5 O2 Sb
• Calculated formula: C22 H43 Cu F6 N5 O2 Sb
• SMILES: [Cu]123([O]=Nc4ccccc4)[N](CC[N]3(CC[N]2(C)C)CC[N]1(C)C)(C)C.O1CCCC1.[Sb](F)(F)(F)(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: 12.4249 ± 0.0011 Å
• b: 11.7456 ± 0.001 Å
• c: 20.7529 ± 0.0018 Å
• α: 90°
• β: 105.842 ± 0.001°
• γ: 90°
• Cell volume: 2913.6 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• 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: 0.064
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No