Information card for entry 1564915

Structure parameters

• Chemical name: 1,3,5-Trifluoro-2,4,6-triiodobenzene–piperazine (2/1)
• Formula: C16 H10 F6 I6 N2
• Calculated formula: C16 H10 F6 I6 N2
• SMILES: c1(c(c(c(c(c1F)I)F)I)F)I.C1NCCNC1.c1(c(c(c(c(c1F)I)F)I)F)I
• Title of publication: 1,3,5-Trifluoro-2,4,6-triiodobenzene–piperazine (2/1)
• Authors of publication: Hajjar, Christelle; Ovens, Jeffrey S.; Bryce, David L.
• Journal of publication: IUCrData
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 10
• Pages of publication: x211044
• a: 8.645 ± 0.0005 Å
• b: 9.166 ± 0.0005 Å
• c: 9.3403 ± 0.0005 Å
• α: 67.433 ± 0.001°
• β: 72.887 ± 0.001°
• γ: 63.062 ± 0.001°
• Cell volume: 602.75 ± 0.06 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 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: 0.0324
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections included in the refinement: 0.0475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes