Information card for entry 2238787

Structure parameters

• Chemical name: Aqua(azido)[<i>N</i>-(pyridin-2-ylcarbonyl)pyridine-2-carboxamido-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']copper(II)
• Formula: C12 H10 Cu N6 O3
• Calculated formula: C12 H10 Cu N6 O3
• SMILES: [Cu]12([n]3ccccc3C(=O)N1C(=O)c1cccc[n]21)(N=N#N)[OH2]
• Title of publication: Aqua(azido)[<i>N</i>-(pyridin-2-ylcarbonyl)pyridine-2-carboxamido-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']copper(II)
• Authors of publication: Bruda, Sandra; Turnbull, Mark M.; Wikaira, Jan L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: m598 - m599
• a: 7.402 ± 0.004 Å
• b: 8.9 ± 0.005 Å
• c: 10.606 ± 0.006 Å
• α: 78.186 ± 0.009°
• β: 84.118 ± 0.008°
• γ: 70.04 ± 0.007°
• Cell volume: 642.4 ± 0.6 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 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: 0.0884
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No