Information card for entry 1577150

Structure parameters

• Formula: C36 H54 I N3 Zr
• Calculated formula: C36 H54 I N3 Zr
• 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: 9.538 ± 0.0003 Å
• b: 11.3387 ± 0.0004 Å
• c: 16.5498 ± 0.0006 Å
• α: 80.75 ± 0.001°
• β: 88.176 ± 0.001°
• γ: 89.103 ± 0.001°
• Cell volume: 1765.57 ± 0.11 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No