Information card for entry 7714004

Structure parameters

• Formula: C50 H41.5 Cl Cu N4.5 P2
• Calculated formula: C50 H40 Cl Cu N4.5 P2
• 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: 10.4535 ± 0.0006 Å
• b: 14.248 ± 0.0007 Å
• c: 16.8455 ± 0.001 Å
• α: 108.465 ± 0.002°
• β: 97.843 ± 0.002°
• γ: 111.063 ± 0.001°
• Cell volume: 2130.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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: 0.0637
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No