Information card for entry 7217891

Structure parameters

• Common name: (bis(3,5-dimethylpyrazol-1-methanol-N,O) -methanol- copper(ii)) (tetrachloridecadmium(ii))
• Chemical name: [bis(3,5-dimethylpyrazol-1-methanol-N,O) -methanol-copper(II)] [tetrachloridecadmium(II)]
• Formula: C13 H24 Cd Cl4 Cu N4 O3
• Calculated formula: C13 H24 Cd Cl4 Cu N4 O3
• SMILES: [Cd](Cl)(Cl)([Cl-])[Cl-].[Cu]12([OH]Cn3[n]1c(cc3C)C)([OH]Cn1[n]2c(cc1C)C)[OH]C
• Title of publication: An efficient process to directly convert 1-hydroxymethyl-3,5-dimethylpyrazole to Cd(II) complexes via C-N bond creation: cytotoxicity and factors controlling the structures
• Authors of publication: Masternak, Joanna; Barszcz, Barbara; Sawka-Dobrowolska, Wanda; Wietrzyk, Joanna; Jezierska, Julia; Milczarek, Magalena
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 8.211 ± 0.002 Å
• b: 8.477 ± 0.002 Å
• c: 17.26 ± 0.003 Å
• α: 102.75 ± 0.03°
• β: 99.29 ± 0.03°
• γ: 95.85 ± 0.03°
• Cell volume: 1144.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.0562
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No