Information card for entry 7718135

Structure parameters

• Formula: C48 H42 Cl7 Cu N6 O5 P2
• Calculated formula: C47.5 H41.5 Cl5.5 Cu N6 O5 P2
• 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: 14.4022 ± 0.0002 Å
• b: 30.4917 ± 0.0005 Å
• c: 24.3287 ± 0.0004 Å
• α: 90°
• β: 98.823 ± 0.001°
• γ: 90°
• Cell volume: 10557.5 ± 0.3 ų
• Cell temperature: 89.9 ± 0.3 K
• Ambient diffraction temperature: 90.15 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: 0.1094
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.2046
• Weighted residual factors for all reflections included in the refinement: 0.22
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No