Information card for entry 4349976

Structure parameters

• Chemical name: Complex of copper(I) iodide with 6-methyl-2-ethylthiopyridine (3:2)
• Formula: C16 H22 Cu3 I3 N2 S2
• Calculated formula: C16 H22 Cu3 I3 N2 S2
• 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: 9.919 ± 0.0005 Å
• b: 9.0927 ± 0.0006 Å
• c: 13.9818 ± 0.0008 Å
• α: 90°
• β: 95.811 ± 0.002°
• γ: 90°
• Cell volume: 1254.55 ± 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: 0.0402
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections included in the refinement: 0.0522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No