Information card for entry 2022388

Structure parameters

• Chemical name: (2,3-Dihydrobenzimidazole-2-thione-κ<i>S</i>)iodidobis(triphenylphosphane-κ<i>P</i>)copper(I)
• Formula: C43 H36 Cu I N2 P2 S
• Calculated formula: C43 H36 Cu I N2 P2 S
• SMILES: I[Cu]([S]=C1Nc2ccccc2N1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Structural, spectroscopic and DFT theoretical studies of phosphorescent CuIP~2~S-containing cuprous complexes
• Authors of publication: Liang, Yu; Wang, Jian-Teng; Song, Li; Dai, Ding-Qiu; Wang, You-Yu; Chai, Wen-Xiang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 7
• a: 10.9718 ± 0.0003 Å
• b: 15.9975 ± 0.0004 Å
• c: 44.0539 ± 0.0012 Å
• α: 90°
• β: 95.2989 ± 0.0009°
• γ: 90°
• Cell volume: 7699.4 ± 0.4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.01 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0276
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.0531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes