Information card for entry 2235147

Structure parameters

• Chemical name: [4,6-Dimethylpyrimidine-2(1<i>H</i>)-thione- κ<i>S</i>]iodidobis(triphenylphosphane-κ<i>P</i>)copper(I)
• Formula: C42 H38 Cu I N2 P2 S
• Calculated formula: C42 H38 Cu I N2 P2 S
• SMILES: c1ccc([P]([Cu](I)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[S]=c2[nH]c(cc(n2)C)C)(c2ccccc2)c2ccccc2)cc1
• Title of publication: [4,6-Dimethylpyrimidine-2(1<i>H</i>)-thione-κ<i>S</i>]iodidobis(triphenylphosphane-κ<i>P</i>)copper(I)
• Authors of publication: Pakawatchai, Chaveng; Wattanakanjana, Yupa; Choto, Patcharanan; Nimthong, Ruthairat
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: m773 - m774
• a: 11.5605 ± 0.0007 Å
• b: 13.0076 ± 0.0008 Å
• c: 13.6456 ± 0.0008 Å
• α: 92.243 ± 0.001°
• β: 99.247 ± 0.001°
• γ: 106.092 ± 0.001°
• Cell volume: 1938.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes