Information card for entry 2203708

Structure parameters

• Chemical name: Chloro[pyrimidine-2(1H)-thione-κS]bis(triphenylphosphine-κP)copper(I)
• Formula: C40 H34 Cl Cu N2 P2 S
• Calculated formula: C40 H34 Cl Cu N2 P2 S
• SMILES: [Cu](Cl)([S]=C1NC=CC=N1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Chloro[pyrimidine-2(1<i>H</i>)-thione-κ<i>S</i>]bis(triphenylphosphine-κ<i>P</i>)copper(I)
• Authors of publication: Li, Dan; Shi, Wen-Juan; Wu, Tao; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: m776 - m777
• a: 14.4631 ± 0.0008 Å
• b: 10.1438 ± 0.0006 Å
• c: 24.393 ± 0.001 Å
• α: 90°
• β: 94.564 ± 0.001°
• γ: 90°
• Cell volume: 3567.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.059
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes