Information card for entry 1575532

Structure parameters

• Formula: C12 H10 Cu3 I4 N3 S
• Calculated formula: C12 H10 Cu3 I4 N3 S
• Title of publication: Rigid cationic ligands enable high-efficiency NIR-II photoluminescence in copper(i) iodide hybrid semiconductors.
• Authors of publication: Chen, Jingwen; Wu, Xueqian; Zhang, Minghui; Teat, Simon J.; Xu, Guozhong; Li, Jingbai; Hei, Xiuze; Li, Jing
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 37
• Pages of publication: 17417 - 17425
• a: 7.978 ± 0.0007 Å
• b: 11.5922 ± 0.001 Å
• c: 11.8435 ± 0.001 Å
• α: 63.467 ± 0.003°
• β: 78.604 ± 0.003°
• γ: 83.242 ± 0.003°
• Cell volume: 960.1 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0178
• Residual factor for significantly intense reflections: 0.0171
• Weighted residual factors for significantly intense reflections: 0.0413
• Weighted residual factors for all reflections included in the refinement: 0.0416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No