Information card for entry 1577152

Structure parameters

• Formula: C74 H108 N6 P2 S2 Zr2
• Calculated formula: C74 H108 N6 P2 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: 11.0749 ± 0.0016 Å
• b: 12.782 ± 0.002 Å
• c: 13.9799 ± 0.0019 Å
• α: 88.595 ± 0.004°
• β: 84.512 ± 0.004°
• γ: 74.066 ± 0.004°
• Cell volume: 1894.2 ± 0.5 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0839
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No