Information card for entry 7042141

Structure parameters

• Formula: C14 H34 I5 N6 O4
• Calculated formula: C14 H26 I5 N6 O4
• Title of publication: Iodide and triiodide anion complexes involving anion-π interactions with a tetrazine-based receptor.
• Authors of publication: Savastano, Matteo; Bazzicalupi, Carla; García, Celeste; Gellini, Cristina; López de la Torre, María Dolores; Mariani, Palma; Pichierri, Fabio; Bianchi, Antonio; Melguizo, Manuel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 14
• Pages of publication: 4518 - 4529
• a: 14.3403 ± 0.0003 Å
• b: 14.3161 ± 0.0002 Å
• c: 13.8619 ± 0.0003 Å
• α: 90°
• β: 106.228 ± 0.002°
• γ: 90°
• Cell volume: 2732.42 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0928
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1709
• Weighted residual factors for all reflections included in the refinement: 0.2057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No