Information card for entry 7042139

Structure parameters

• Formula: C14 H28 I2 N6 O3
• Calculated formula: C14 H26 I2 N6 O3
• 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: 7.7303 ± 0.0006 Å
• b: 7.7864 ± 0.0006 Å
• c: 22.0222 ± 0.0019 Å
• α: 86.949 ± 0.007°
• β: 87.158 ± 0.007°
• γ: 60.575 ± 0.008°
• Cell volume: 1152.49 ± 0.18 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0864
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No