Information card for entry 7220472

Structure parameters

• Formula: C10 H11 Cu N5 O6
• Calculated formula: C10 H11 Cu N5 O6
• SMILES: [Cu]12(ON(=O)=O)(ON(=O)=[O]1)[n]1c(n3c(cc([n]23)C)C)cccc1
• Title of publication: Synthesis, crystal structures, magnetic properties and DFT calculations of nitrate and oxalate complexes with 3,5 dimethyl-1-(2'-pyridyl)-pyrazole-Cu(II)
• Authors of publication: Pal, Pampi; Konar, Saugata; El Fallah, Mohamed Salah; Das, Kinsuk; Bauzá, Antonio; Frontera, Antonio; Mukhopadhyay, Subrata
• Journal of publication: RSC Advances
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 56
• Pages of publication: 45082 - 45091
• a: 7.3423 ± 0.0003 Å
• b: 8.8649 ± 0.0004 Å
• c: 11.4482 ± 0.0005 Å
• α: 89.44 ± 0.004°
• β: 80.271 ± 0.003°
• γ: 67.287 ± 0.003°
• Cell volume: 676.22 ± 0.05 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0536
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No