Information card for entry 7714006

Structure parameters

• Formula: C49 H40 Cu I N4 P2
• Calculated formula: C49 H40 Cu I N4 P2
• SMILES: [Cu](I)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[n]1ccc(cc1)c1n[nH]c(n1)c1ccccc1
• Title of publication: Mononuclear copper(I) complexes bearing 3-phenyl-5-(pyridin-4-yl)-1, 2, 4-triazole ligand: synthesis, crystal structure, TADF-luminescence, and mechanochromic effects
• Authors of publication: Gusev, Alexey N.; Braga, Elena; Zamnius, Ekaterina; Kiskin, Mikhail A.; Ali, Amjad; Baryshnikov, Glib; Linert, Wolfgang
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 11.13 ± 0.003 Å
• b: 13.148 ± 0.004 Å
• c: 17.218 ± 0.007 Å
• α: 67.595 ± 0.005°
• β: 73.923 ± 0.011°
• γ: 77.448 ± 0.009°
• Cell volume: 2220.5 ± 1.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No