Information card for entry 2237068

Structure parameters

• Chemical name: (3-Acetyl-5-carboxylato-4-methyl-1<i>H</i>-pyrazol-1-ido- κ^2^<i>N</i>^1^,<i>O</i>^5^)aqua[(pyridin-2-yl)methanamine- κ^2^<i>N</i>,<i>N</i>']copper(II)
• Formula: C13 H16 Cu N4 O4
• Calculated formula: C13 H16 Cu N4 O4
• SMILES: [Cu]12(OC(=O)c3n1nc(c3C)C(=O)C)([OH2])[n]1ccccc1C[NH2]2
• Title of publication: (3-Acetyl-5-carboxylato-4-methyl-1<i>H</i>-pyrazol-1-ido-κ^2^<i>N</i>^1^,<i>O</i>^5^)aqua[(pyridin-2-yl)methanamine-κ^2^<i>N</i>,<i>N</i>']copper(II)
• Authors of publication: Malinkin, Sergey; Pavlenko, Vadim A.; Gumienna-Kontecka, Elzbieta; Prisyazhnaya, Elena V.; Iskenderov, Turganbay S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: m1455 - m1456
• a: 7.3063 ± 0.0002 Å
• b: 8.3258 ± 0.0005 Å
• c: 13.126 ± 0.0007 Å
• α: 90.695 ± 0.006°
• β: 105.935 ± 0.004°
• γ: 110.232 ± 0.004°
• Cell volume: 715.32 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0344
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes