Information card for entry 1577148

Structure parameters

• Formula: C74 H108 As2 N6 S2 Zr2
• Calculated formula: C74 H108 As2 N6 S2 Zr2
• Title of publication: Regioselective [3+2] Cycloaddition Reactions of the Phosphorus and Arsenic Analogues of the Thiocyanate Anion
• Authors of publication: Baltrun, Marc; Hanneberg, David; Hett, Florian; Seidl, Michael; Weigend, Florian; Hohloch, Stephan
• Journal of publication: Chemical Science
• Year of publication: 2026
• a: 11.1162 ± 0.0004 Å
• b: 12.8946 ± 0.0006 Å
• c: 13.8469 ± 0.0006 Å
• α: 89.101 ± 0.002°
• β: 85.031 ± 0.002°
• γ: 74.376 ± 0.002°
• Cell volume: 1904.22 ± 0.14 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0258
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections included in the refinement: 0.0548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No