Information card for entry 7712260

Structure parameters

• Chemical name: complex of copper(I) iodide with 3-phenyl-2-methylthiopyridine
• Formula: C12 H11 Cu2 I2 N S
• Calculated formula: C12 H11 Cu2 I2 N S
• Title of publication: A family of CuI-based 1D polymers showing colorful short-lived TADF and phosphorescence induced by photo- and X-ray irradiation
• Authors of publication: Artem'ev, Alexander; Doronina, Evgeniya Pavlovna; Rakhmanova, Marianna I.; Hei, Xiuze; Stass, Dmitri V.; Tarasova, Olga; Bagryanskaya, Irina Yu.; Samsonenko, Denis G.; Novikov, Alexander S.; Nedolya, Nina; Li, Jing
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 8.2845 ± 0.0003 Å
• b: 7.8286 ± 0.0003 Å
• c: 24.17 ± 0.0008 Å
• α: 90°
• β: 96.482 ± 0.001°
• γ: 90°
• Cell volume: 1557.55 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0398
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No