Information card for entry 2220099

Structure parameters

• Chemical name: catena-Poly[[(1,10-phenanthroline-κ^2^N,N')copper(I)]-μ-thiocyanato-κ^2^N:S- [(1,10-phenanthroline-κ^2^N,N')copper(I)]-μ-cyanido-κ^2^N:C]
• Formula: C26 H16 Cu2 N6 S
• Calculated formula: C26 H16 Cu2 N6 S
• SMILES: [Cu]1([n]2cccc3ccc4ccc[n]1c4c23)([N]#C[Cu]1(N=C=S)[n]2cccc3ccc4ccc[n]1c4c23)[S]=C=N[Cu]1(C#[N][Cu]2[n]3cccc4ccc5ccc[n]2c5c34)[n]2cccc3ccc4ccc[n]1c4c23
• Title of publication: <i>catena</i>-Poly[[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(I)]-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>-[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(I)]-μ-cyanido-κ^2^<i>N</i>:<i>C</i>]
• Authors of publication: Zhao, Jun; Dong, Wen-Wen; Li, Dong-Sheng; Ke, Xi-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: m1577
• a: 13.046 ± 0.007 Å
• b: 13.47 ± 0.007 Å
• c: 13.538 ± 0.007 Å
• α: 90°
• β: 90.044 ± 0.009°
• γ: 90°
• Cell volume: 2379 ± 2 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: 0.0816
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes