Information card for entry 2236789

Structure parameters

• Chemical name: (Cyanato-κ<i>N</i>){1-[(<i>E</i>)-phenyl(pyridin-2-yl- κ<i>N</i>)methylidene]semicarbazidato-κ^2^<i>N</i>^1^,<i>O</i>}copper(II)
• Formula: C14 H11 Cu N5 O2
• Calculated formula: C14 H11 Cu N5 O2
• SMILES: c1cccc2C(c3ccccc3)=[N]3[Cu]([n]12)(N=C=O)OC(=N3)N
• Title of publication: (Cyanato-κ<i>N</i>){1-[(<i>E</i>)-phenyl(pyridin-2-yl-κ<i>N</i>)methylidene]semicarbazidato-κ^2^<i>N</i>^1^,<i>O</i>}copper(II)
• Authors of publication: Kunnath, Roji J.; Prathapachandra Kurup, M.R.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: m1180
• a: 8.7601 ± 0.0001 Å
• b: 7.6732 ± 0.0001 Å
• c: 20.0819 ± 0.0003 Å
• α: 90°
• β: 96.7467 ± 0.0007°
• γ: 90°
• Cell volume: 1340.52 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes