Information card for entry 2206074

Structure parameters

• Chemical name: Methanol[4-nitro-2-(pyridin-2- ylmethyliminomethyl)phenolato](thiocyanato)copper(II)
• Formula: C15 H14 Cu N4 O4 S
• Calculated formula: C15 H14 Cu N4 O4 S
• SMILES: [Cu]12([N](=Cc3c(O1)ccc(N(=O)=O)c3)Cc1[n]2cccc1)([OH]C)N=C=S
• Title of publication: Methanol[4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenolato](thiocyanato)copper(II)
• Authors of publication: Wang, Nong; Li, Jing-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: m1223 - m1225
• a: 10.539 ± 0.002 Å
• b: 15.986 ± 0.002 Å
• c: 10.905 ± 0.002 Å
• α: 90°
• β: 113.48 ± 0.002°
• γ: 90°
• Cell volume: 1685.1 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0664
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes