Information card for entry 2210136

Structure parameters

• Chemical name: <i>catena</i>-Poly[benzyltriethylammonium [cadmium(II)-tri-μ-thiocyanato-κ^4^N:S;κ^2^S:N]]
• Formula: C16 H22 Cd N4 S3
• Calculated formula: C16 H22 Cd N4 S3
• SMILES: [Cd]12(SC#[N][Cd](SC#[N]1)SC#[N]2)(N=S=C)(SC#N)SC#N.c1(ccccc1)C[N+](CC)(CC)CC.c1(ccccc1)C[N+](CC)(CC)CC
• Title of publication: <i>catena</i>-Poly[benzyltriethylammonium [tri-μ-thiocyanato-κ^4^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>-cadmate(II)]]
• Authors of publication: Luca Russo; Raj Pal Sharma; Subhranshu Sharma; Rajni Sharma; Kari Rissanen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: m2011 - m2013
• a: 12.164 ± 0.002 Å
• b: 10.927 ± 0.002 Å
• c: 15.952 ± 0.003 Å
• α: 90°
• β: 104.61 ± 0.03°
• γ: 90°
• Cell volume: 2051.7 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0414
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections included in the refinement: 0.0519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.25
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes