Information card for entry 7718134

Structure parameters

• Formula: C46.5 H37.5 Cl2.5 Cu N5 O5 P2
• Calculated formula: C46 H37 Cl Cu N5 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 (Cambridge, England : 2003)
• Year of publication: 2025
• Journal volume: 54
• Journal issue: 14
• Pages of publication: 5944 - 5952
• a: 11.6942 ± 0.0001 Å
• b: 15.0439 ± 0.0001 Å
• c: 25.7657 ± 0.0002 Å
• α: 90°
• β: 99.309 ± 0.001°
• γ: 90°
• Cell volume: 4473.17 ± 0.06 ų
• Cell temperature: 297.8 ± 0.3 K
• Ambient diffraction temperature: 298.15 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: 0.0454
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No