Information card for entry 4339929

Structure parameters

• Formula: C17 H18 Cu2 F3 N4 O5 S
• Calculated formula: C17 H18 Cu2 F3 N4 O5 S
• SMILES: [Cu]123[Cu]4(OC(=[N]3Cc3[n]2cccc3)C)[n]2ccccc2C[N]4=C(O1)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Delocalized mixed-valence bi- and trinuclear complexes with short Cu-Cu bonds.
• Authors of publication: Yang, Lei; Powell, Douglas R.; Klein, Eric L.; Grohmann, Andreas; Houser, Robert P.
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 17
• Pages of publication: 6831 - 6833
• a: 27.741 ± 0.006 Å
• b: 11.365 ± 0.002 Å
• c: 13.468 ± 0.003 Å
• α: 90°
• β: 102.735 ± 0.002°
• γ: 90°
• Cell volume: 4141.7 ± 1.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1174
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No