Information card for entry 7235192

Structure parameters

• Chemical name: Iodo-(3,11-di-t-butyl-3,11,17,18-tetraazatricyclo[11.3.1.15,9] octadeca-1(17),5(18),6,8,13,15-hexaene)-copper
• Formula: C22 H32 Cu I N4
• Calculated formula: C22 H32 Cu I N4
• SMILES: [Cu]12(I)[n]3c4C[N]2(Cc2[n]1c(ccc2)CN(Cc3ccc4)C(C)(C)C)C(C)(C)C
• Title of publication: Intramolecular non-covalent interactions as a strategy towards controlled photoluminescence in copper(i) complexes
• Authors of publication: G. A. Filonenko; R. R. Fayzullin; J. R. Khusnutdinova
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2017
• Journal volume: 5
• Pages of publication: 1638 - 1645
• a: 18.0389 ± 0.0004 Å
• b: 10.7179 ± 0.0003 Å
• c: 23.219 ± 0.0006 Å
• α: 90°
• β: 95.19 ± 0.002°
• γ: 90°
• Cell volume: 4470.7 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0218
• Residual factor for significantly intense reflections: 0.0202
• Weighted residual factors for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.0502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No