Information card for entry 7235190

Structure parameters

• Chemical name: (Acetonitrile)-(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 tetrafluoroborate
• Formula: C24 H35 B Cu F4 N5
• Calculated formula: C24 H35 B Cu F4 N5
• SMILES: [Cu]123([n]4c5C[N]2(Cc2[n]1c(ccc2)C[N]3(Cc4ccc5)C(C)(C)C)C(C)(C)C)[N]#CC.[B](F)(F)(F)[F-]
• 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: 9.2282 ± 0.0003 Å
• b: 10.7038 ± 0.0003 Å
• c: 25.8222 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2550.63 ± 0.14 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0199
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections included in the refinement: 0.051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No