Information card for entry 4516548

Structure parameters

• Formula: C17 H20 Cl2 Cu3 N10 O3
• Calculated formula: C17 H20 Cl2 Cu3 N10 O3
• SMILES: c1cc[n]2n1[Cu]1([n]3ccc[nH]3)[OH]3[Cu]2(n2ccc[n]2[Cu]3(n2ccc[n]12)[n]1[nH]ccc1)OC(=O)CCl.[Cl-]
• 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: 8.8168 ± 0.0009 Å
• b: 8.9397 ± 0.0009 Å
• c: 16.8959 ± 0.0016 Å
• α: 78.816 ± 0.008°
• β: 78.074 ± 0.008°
• γ: 68.557 ± 0.009°
• Cell volume: 1202.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1046
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.2122
• Weighted residual factors for all reflections included in the refinement: 0.2324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No