Information card for entry 1577154

Structure parameters

• Formula: C36 H54 Cl N3 Zr
• Calculated formula: C36 H54 Cl 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: 19.1293 ± 0.0007 Å
• b: 11.0963 ± 0.0003 Å
• c: 18.0617 ± 0.0006 Å
• α: 90°
• β: 111.112 ± 0.001°
• γ: 90°
• Cell volume: 3576.5 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No