Information card for entry 7126746

Structure parameters

• Formula: C12.5 H16 Cl F6 I N3 P
• Calculated formula: C12.5 H16 Cl F6 I N3 P
• Title of publication: Asymmetric [N-I-N]⁺ halonium complexes.
• Authors of publication: Ward, Jas S.; Fiorini, Giorgia; Frontera, Antonio; Rissanen, Kari
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 60
• Pages of publication: 8428 - 8431
• a: 22.793 ± 0.003 Å
• b: 10.3913 ± 0.0009 Å
• c: 8.4476 ± 0.0005 Å
• α: 90°
• β: 91.168 ± 0.008°
• γ: 90°
• Cell volume: 2000.4 ± 0.3 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1115
• Residual factor for significantly intense reflections: 0.1024
• Weighted residual factors for significantly intense reflections: 0.2805
• Weighted residual factors for all reflections included in the refinement: 0.2952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.253
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No