Information card for entry 2211590

Structure parameters

• Chemical name: 1-(4-Chlorobenzyl)pyridinium bis(maleonitriledithiolato)copper(III)
• Formula: C20 H11 Cl Cu N5 S4
• Calculated formula: C20 H11 Cl Cu N5 S4
• SMILES: [n+]1(ccccc1)Cc1ccc(Cl)cc1.[Cu]12(SC(=C(S2)C#N)C#N)SC(C#N)=C(S1)C#N
• Title of publication: 1-(4-Chlorobenzyl)pyridinium bis(maleonitriledithiolato)cuprate(III)
• Authors of publication: H. Zhou; X.-M. Ren
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: m3254 - m3256
• a: 12.084 ± 0.002 Å
• b: 26.171 ± 0.005 Å
• c: 7.4355 ± 0.0015 Å
• α: 90°
• β: 102.57 ± 0.03°
• γ: 90°
• Cell volume: 2295.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0534
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes