Information card for entry 4516550

Structure parameters

• Formula: C22 H30 Cl2 Cu4 N8 O12
• Calculated formula: C22 H30 Cl2 Cu4 N8 O12
• SMILES: c1cc[n]2n1[Cu]1([n]3ccc[nH]3)([O]3CC(=O)O[Cu]23[O]=C(O[Cu]2(n3ccc[n]3[Cu]3([O]2CC(=O)O3)[O]=C(O1)CCl)([n]1ccc[nH]1)[OH]C)CCl)[OH]C
• Title of publication: Reaction of Copper(II) Chloroacetate with Pyrazole. Synthesis of a One-Dimensional Coordination Polymer and Unexpected Dehydrochlorination Reaction
• Authors of publication: Carlotto, Silvia; Casarin, Maurizio; Lanza, Arianna; Nestola, Fabrizio; Pandolfo, Luciano; Pettinari, Claudio; Scatena, Rebecca
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 12
• Pages of publication: 5910
• a: 8.49653 ± 0.00009 Å
• b: 16.08972 ± 0.00015 Å
• c: 12.88024 ± 0.00014 Å
• α: 90°
• β: 109.025 ± 0.0012°
• γ: 90°
• Cell volume: 1664.63 ± 0.03 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No