Information card for entry 1549937

Structure parameters

• Formula: C42 H59 Cu4 F24 N17 O4 P4 S4
• Calculated formula: C42 H59 Cu4 F24 N17 O4 P4 S4
• SMILES: [Cu]1=C2N3CN4C5=[Cu]=C6N7CN8C9=[Cu]=C%10N(CN%11C(=[Cu]=C%12N(CN%13C=1N(C=C%13)CN6C=C7)C=CN%12CN9C=C8)N(CN2C=C3)C=C%11)C=CN%10CN5C=C4.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC
• 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: 26.95 ± 0.002 Å
• b: 11.628 ± 0.0008 Å
• c: 21.3978 ± 0.0016 Å
• α: 90°
• β: 90.293 ± 0.004°
• γ: 90°
• Cell volume: 6705.4 ± 0.8 ų
• Cell temperature: 106 K
• Ambient diffraction temperature: 106 K
• Number of distinct elements: 8
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No