Information card for entry 7718133

Structure parameters

• Formula: C92.5 H83 Cl7 Cu2 N8 O10 P4
• Calculated formula: C90 H78 Cl2 Cu2 N8 O10 P4
• Title of publication: A novel type of heteroleptic Cu(I) complexes featuring nitrogen-rich tetrazine ligands: Syntheses, Crystal Structures, Spectral properties, Cyclic Voltammetry, and Theoretical Calculations
• Authors of publication: Sztula, Adam; Antal, Peter; Nemec, Ivan; Kubala, Martin; Herchel, Radovan
• Journal of publication: Dalton Transactions
• Year of publication: 2025
• a: 16.4571 ± 0.0003 Å
• b: 24.5382 ± 0.0004 Å
• c: 22.7738 ± 0.0004 Å
• α: 90°
• β: 98.045 ± 0.002°
• γ: 90°
• Cell volume: 9106.2 ± 0.3 ų
• Cell temperature: 99.98 ± 0.15 K
• Ambient diffraction temperature: 100.15 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: 0.0798
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.1715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No