Information card for entry 2240217

Structure parameters

• Chemical name: <i>catena</i>-Poly[[(3-<i>tert</i>-butylpyridine-κ<i>N</i>)(4-<i>tert</i>-butylpyridine-κ<i>N</i>)cadmium]-di-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>]
• Formula: C20 H26 Cd N4 S2
• Calculated formula: C20 H26 Cd N4 S2
• SMILES: [Cd]1(SC#N)([N]#CS[Cd]([N]#CS1)([n]1ccc(cc1)C(C)(C)C)[n]1cccc(c1)C(C)(C)C)(N=C=S)([n]1ccc(cc1)C(C)(C)C)[n]1cccc(c1)C(C)(C)C
• Title of publication: Crystal structure of <i>catena</i>-poly[[(3-<i>tert</i>-butylpyridine-κ<i>N</i>)(4-<i>tert</i>-butylpyridine-κ<i>N</i>)cadmium]-di-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>]
• Authors of publication: Werner, Julia; Reinert, Thorben; Jess, Inke; Näther, Christian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: m403 - m404
• a: 20.0917 ± 0.0008 Å
• b: 5.9503 ± 0.0002 Å
• c: 21.0198 ± 0.0009 Å
• α: 90°
• β: 115.902 ± 0.003°
• γ: 90°
• Cell volume: 2260.51 ± 0.16 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes