Information card for entry 2022387

Structure parameters

• Chemical name: Iodido(thiourea-κ<i>S</i>)bis(triphenylphosphane-κ<i>P</i>)copper(I)
• Formula: C37 H34 Cu I N2 P2 S
• Calculated formula: C37 H34 Cu I N2 P2 S
• 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: 9.7713 ± 0.0003 Å
• b: 11.8827 ± 0.0004 Å
• c: 16.0872 ± 0.0006 Å
• α: 85.185 ± 0.001°
• β: 80.369 ± 0.001°
• γ: 69.634 ± 0.001°
• Cell volume: 1725.76 ± 0.1 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: 0.0292
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes