Information card for entry 7712263

Structure parameters

• Chemical name: complex of copper(I) iodide with 6-methyl-2-butylthiopyridine
• Formula: C20 H30 Cu3 I3 N2 S2
• Calculated formula: C20 H30 Cu3 I3 N2 S2
• 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: 9.6879 ± 0.0005 Å
• b: 10.7084 ± 0.0006 Å
• c: 13.946 ± 0.0007 Å
• α: 90°
• β: 102.975 ± 0.002°
• γ: 90°
• Cell volume: 1409.85 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0515
• Weighted residual factors for all reflections included in the refinement: 0.0543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No