Information card for entry 2243550

Structure parameters

• Chemical name: Bis[1,3-bis(2,6-dimethylphenyl)imidazolium] di-μ-chlorido-tetrachloridooctakis(μ-3,5-dimethylpyrazolato)hexa-μ~3~-hydroxido-nonacopper(II) chloroform disolvate
• Formula: C80 H106 Cl12 Cu9 N20 O6
• Calculated formula: C80 H106 Cl12 Cu9 N20 O6
• SMILES: c1n(cc[n+]1c1c(cccc1C)C)c1c(C)cccc1C.n12c(C)cc(C)[n]2[Cu]2([O]3[Cu]41([n]1n(c(C)cc1C)[Cu]156[O]4[Cu]47[O]8[Cu]9%10(n%11[n](c(cc%11C)C)[Cu]38(n3[n]2c(cc3C)C)[Cl]%10)n2[n](c(cc2C)C)[Cu]2(n3c(C)cc(C)[n]3[Cu]3([n]8n(c(C)cc8C)[Cu]([n]8n1c(C)cc8C)([O]54)([O]23)[Cl]6)Cl)([O]79)Cl)Cl)Cl.C(Cl)(Cl)Cl.c1n(cc[n+]1c1c(cccc1C)C)c1c(cccc1C)C.C(Cl)(Cl)Cl
• Title of publication: Formation of a nonanuclear copper(II) cluster with 3,5-dimethylpyrazolate starting from an NHC complex of copper(I) chloride
• Authors of publication: Dodds, Christopher A.; Kennedy, Alan R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 9
• Pages of publication: 1486 - 1490
• a: 12.9974 ± 0.0009 Å
• b: 13.9305 ± 0.001 Å
• c: 14.7162 ± 0.001 Å
• α: 106.143 ± 0.003°
• β: 93.254 ± 0.002°
• γ: 99.819 ± 0.002°
• Cell volume: 2506.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes