Information card for entry 7063749

Structure parameters

• Formula: C53 H64 Cl2 Cu2 N8 O P2
• Calculated formula: C53 H64 Cl2 Cu2 N8 O P2
• Title of publication: Blue to yellow-emitting neutral Cu(i) complexes with μ-bridging 1,2,4-triazole: synthesis, photophysical characterization and DFT calculations
• Authors of publication: Ferraro, Valentina; Gan, Xuemin; Rehak, Florian R.; Ralle, Philipp; Nieger, Martin; Steffen, Andreas; Klopper, Wim; Bräse, Stefan
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• Journal volume: 49
• Journal issue: 29
• Pages of publication: 12468 - 12475
• a: 13.076 ± 0.0007 Å
• b: 18.0781 ± 0.001 Å
• c: 24.0237 ± 0.0013 Å
• α: 90°
• β: 103.115 ± 0.002°
• γ: 90°
• Cell volume: 5530.8 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No