Information card for entry 7057094

Structure parameters

• Formula: C8 H8 I N3
• Calculated formula: C8 H8 I N3
• Title of publication: Halogen-bond driven self-assembly of triangular macrocycles
• Authors of publication: Szell, Patrick M. J.; Siiskonen, Antti; Catalano, Luca; Cavallo, Gabriella; Terraneo, Giancarlo; Priimagi, Arri; Bryce, David L.; Metrangolo, Pierangelo
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 13
• Pages of publication: 10467
• a: 11.835 ± 0.003 Å
• b: 6.6734 ± 0.0011 Å
• c: 12.462 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 984.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0212
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.0497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No