Information card for entry 7042140

Structure parameters

• Formula: C14 H30 I6 N6 O4
• Calculated formula: C14 H26 I6 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: 7.5053 ± 0.0006 Å
• b: 13.541 ± 0.0007 Å
• c: 14.5928 ± 0.0009 Å
• α: 99.59 ± 0.005°
• β: 102.045 ± 0.006°
• γ: 94.974 ± 0.005°
• Cell volume: 1418.74 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1201
• Residual factor for significantly intense reflections: 0.1013
• Weighted residual factors for significantly intense reflections: 0.2418
• Weighted residual factors for all reflections included in the refinement: 0.2694
• 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: No
• Has Fobs: No