Information card for entry 2219146

Structure parameters

• Chemical name: Di-μ-chlorido-bis[dichlorido(3,3',5,5'- tetramethyl-4,4'-bipyrazol-1-ium-κN^2'^)copper(II)] dihydrate
• Formula: C20 H34 Cl6 Cu2 N8 O2
• Calculated formula: C20 H34 Cl6 Cu2 N8 O2
• SMILES: Cc1c(c(C)[nH][n]1[Cu]1(Cl)([Cl][Cu]([n]2c(c(c(C)[nH]2)c2c(C)[nH][nH+]c2C)C)(Cl)([Cl]1)Cl)Cl)c1c(C)[nH][nH+]c1C.O.O
• Title of publication: Di-μ-chlorido-bis[dichlorido(3,3',5,5'-tetramethyl-4,4'-bipyrazol-1-ium-κ<i>N</i>^2'^)copper(II)] dihydrate
• Authors of publication: Kurawa, Mukhtar A.; Adams, Christopher J.; Orpen, A. Guy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: m1053 - m1054
• a: 8.2837 ± 0.0004 Å
• b: 10.5907 ± 0.0006 Å
• c: 10.9058 ± 0.0006 Å
• α: 102.438 ± 0.0009°
• β: 108.44 ± 0.0009°
• γ: 110.261 ± 0.0008°
• Cell volume: 792.7 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0275
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes