Information card for entry 2234721

Structure parameters

• Chemical name: (μ-4-Bromo-3,5-dimethylpyrazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)-μ-chlorido- bis[bis(4-bromo-3,5-dimethylpyrazole-κ<i>N</i>^2^)chloridocopper(II)] acetonitrile monosolvate
• Formula: C27 H37 Br5 Cl3 Cu2 N11
• Calculated formula: C27 H37 Br5 Cl3 Cu2 N11
• SMILES: [Cu]1([Cl][Cu](Cl)([n]2n1c(C)c(Br)c2C)([n]1[nH]c(c(Br)c1C)C)[n]1[nH]c(c(Br)c1C)C)(Cl)([n]1[nH]c(c(Br)c1C)C)[n]1[nH]c(c(Br)c1C)C.N#CC
• Title of publication: (μ-4-Bromo-3,5-dimethylpyrazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)-μ-chlorido-bis[bis(4-bromo-3,5-dimethylpyrazole-κ<i>N</i>^2^)chloridocopper(II)] acetonitrile monosolvate
• Authors of publication: Wei, Wei; Xu, Yanhui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: m557
• a: 9.282 ± 0.002 Å
• b: 15.849 ± 0.004 Å
• c: 14.711 ± 0.004 Å
• α: 90°
• β: 108.048 ± 0.004°
• γ: 90°
• Cell volume: 2057.7 ± 0.9 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0352
• Weighted residual factors for all reflections included in the refinement: 0.036
• Goodness-of-fit parameter for all reflections included in the refinement: 0.875
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes