Information card for entry 1549939

Structure parameters

• Formula: C37 H36 Cl4 Cu3 F9 N16 O11 S3
• Calculated formula: C37 H36 Cl4 Cu3 F9 N16 O11 S3
• SMILES: [Cu]123[Cu]45[O]=C6N7C=CN6CN6C(=[Cu]=C8N9CN%10C(=[O]1)N(C=C%10)CN1C=2N(CN2C=4N(CN8C=C9)C=C2)C=C1)N(CN1C=3N(C=C1)CN1C=5N(C=C1)C7)C=C6.ClCCl.ClCCl.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: A bench stable formal Cu(iii) <i>N</i>-heterocyclic carbene accessible from simple copper(ii) acetate.
• Authors of publication: Ghavami, Zohreh S.; Anneser, Markus R.; Kaiser, Felix; Altmann, Philipp J.; Hofmann, Benjamin J.; Schlagintweit, Jonas F.; Grivani, Gholamhossein; Kühn, Fritz E
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 43
• Pages of publication: 8307 - 8314
• a: 13.8276 ± 0.0018 Å
• b: 17.576 ± 0.002 Å
• c: 22.488 ± 0.003 Å
• α: 90°
• β: 97.359 ± 0.004°
• γ: 90°
• Cell volume: 5420.3 ± 1.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• 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: 0.0929
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.1972
• Weighted residual factors for all reflections included in the refinement: 0.2023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No