Information card for entry 7006931

Structure parameters

• Common name: bis-pyrazole bis-acetato zinc(ii) acetic acid solvate
• Chemical name: bis-pyrazole bis-acetato zinc(ii) acetic acid solvate
• Formula: C12 H18 N4 O6 Zn
• Calculated formula: C12 H18 N4 O6 Zn
• SMILES: [Zn](OC(=O)C)(OC(=O)C)([n]1[nH]ccc1)[n]1[nH]ccc1.O=C(O)C
• Title of publication: The competition between acetate and pyrazolate in the formation of polynuclear Zn(II) coordination complexes.
• Authors of publication: Cingolani, Augusto; Galli, Simona; Masciocchi, Norberto; Pandolfo, Luciano; Pettinari, Claudio; Sironi, Angelo
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 20
• Pages of publication: 2479 - 2486
• a: 7.997 ± 0.001 Å
• b: 8.294 ± 0.001 Å
• c: 14.449 ± 0.001 Å
• α: 99.1 ± 0.01°
• β: 105.98 ± 0.01°
• γ: 101.57 ± 0.01°
• Cell volume: 879.14 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No