Information card for entry 2237154

Structure parameters

• Chemical name: Chlorido[1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione- κ<i>S</i>]bis(triphenylphosphane-κ<i>P</i>)copper(I) acetronitrile monosolvate
• Formula: C40 H36 Cl Cu N4 P2 S
• Calculated formula: C40 H36 Cl Cu N4 P2 S
• SMILES: [Cu](Cl)([S]=c1[nH]nc[nH]1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC
• Title of publication: Chlorido[1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione-κ<i>S</i>]bis(triphenylphosphane-κ<i>P</i>)copper(I) acetronitrile monosolvate
• Authors of publication: Wani, Kofsoh; Pakawatchai, Chaveng; Saithong, Saowanit
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: m34 - m35
• a: 10.2348 ± 0.0004 Å
• b: 16.4046 ± 0.0007 Å
• c: 22.3632 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3754.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes