Information card for entry 4349975

Structure parameters

• Chemical name: Complex of copper(I) iodide with 6-methyl-2-ethylthiopyridine (2:2)
• Formula: C16 H22 Cu2 I2 N2 S2
• Calculated formula: C16 H22 Cu2 I2 N2 S2
• SMILES: [I]1[Cu]2([I][Cu]12[n]1c(cccc1C)SCC)[n]1c(cccc1C)SCC
• Title of publication: Chemoselective mechanochemical route toward a bright TADF-emitting CuI-based coordination polymer
• Authors of publication: Artem'ev, Alexander V.; Doronina, Evgeniya P.; Rakhmanova, Mariana I.; Tarasova, Olga A.; Bagryanskaya, Irina Yu.; Nedolya, Nina A.
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 671
• a: 8.7276 ± 0.0004 Å
• b: 14.4775 ± 0.0007 Å
• c: 9.7601 ± 0.0005 Å
• α: 90°
• β: 112.665 ± 0.002°
• γ: 90°
• Cell volume: 1137.99 ± 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: 0.0416
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No