Information card for entry 2016238

Structure parameters

• Chemical name: [Bis(3,5-dimethylpyrazol-1-yl-κN^2^)dithioacetato-κS](triphenylphosphine- κP)copper(I)
• Formula: C30 H30 Cu N4 P S2
• Calculated formula: C30 H30 Cu N4 P S2
• SMILES: [Cu]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)SC(=S)C([n]3[n]1c(cc3C)C)[n]1[n]2c(cc1C)C
• Title of publication: [Bis(3,5-dimethylpyrazol-1-yl-κ<i>N</i>^2^)dithioacetato-κ<i>S</i>](triphenylphosphine-κ<i>P</i>)copper(I)
• Authors of publication: Liu, Lei-Lei; Tang, Xiao-Yan; Li, Hong-Xi; Zhang, Yong; Lang, Jian-Ping
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: m513 - m515
• a: 13.051 ± 0.003 Å
• b: 14.256 ± 0.003 Å
• c: 17.1 ± 0.003 Å
• α: 90°
• β: 112.19 ± 0.03°
• γ: 90°
• Cell volume: 2945.9 ± 1.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0422
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes