Information card for entry 2214384

Structure parameters

• Chemical name: Acetonitrile{2-[3-(dimethylamino)propyliminomethyl]-4-nitrophenolato- κ^3^N,N',O}(thiocyanato-κN)copper(II)
• Formula: C15 H19 Cu N5 O3 S
• Calculated formula: C15 H19 Cu N5 O3 S
• SMILES: [Cu]12(Oc3c(cc(N(=O)=O)cc3)C=[N]1CCC[N]2(C)C)([N]#CC)N=C=S
• Title of publication: Acetonitrile{2-[3-(dimethylamino)propyliminomethyl]-4-nitrophenolato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>}(thiocyanato-κ<i>N</i>)copper(II)
• Authors of publication: Li-Juan Ye; Zhong-Lu You
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: m1837 - m1837
• a: 12.507 ± 0.002 Å
• b: 11.552 ± 0.001 Å
• c: 12.787 ± 0.002 Å
• α: 90°
• β: 93.543 ± 0.001°
• γ: 90°
• Cell volume: 1843.9 ± 0.4 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: 0.054
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes