Information card for entry 2021475

Structure parameters

• Chemical name: Bis(μ-4-nitro-1<i>H</i>-imidazol-1-ide-5-carboxylato)-κ^3^<i>N</i>^1^,<i>O</i>:<i>N</i>^2^;κ^3^<i>N</i>^2^:<i>N</i>^1^,<i>O</i>-bis[aqua(dimethylformamide-κ<i>O</i>)copper(II)]
• Formula: C14 H20 Cu2 N8 O12
• Calculated formula: C14 H20 Cu2 N8 O12
• SMILES: [Cu]12([O]=CN(C)C)([OH2])OC(=O)c3c(N(=O)=O)c[n]([Cu]4(OC(=O)c5c(N(=O)=O)c[n]2n45)([O]=CN(C)C)[OH2])n13
• Title of publication: First crystal structures of metal complexes with a 4-nitropyrazole-3-carboxylic acid ligand and the third crystal form of the ligand
• Authors of publication: Jaćimović, Željko K.; Novaković, Sladjana B.; Bogdanović, Goran A.; Giester, Gerald; Kosović, Milica; Libowitzky, Eugen
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 3
• a: 5.0863 ± 0.0006 Å
• b: 8.811 ± 0.0009 Å
• c: 12.7192 ± 0.0014 Å
• α: 83.977 ± 0.004°
• β: 88.281 ± 0.003°
• γ: 82.743 ± 0.003°
• Cell volume: 562.25 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0413
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes