Information card for entry 2312678

Structure parameters

• Chemical name: 1,3,5-Trifluoro-2,4,6-triiodobenzene–2-{[(naphthalen-2-yl)methyl]sulfanyl}pyridine 1-oxide (1/1)
• Formula: C22 H13 F3 I3 N O S
• Calculated formula: C22 H13 F3 I3 N O S
• Title of publication: Cocrystals assembled from iodoperfluorobenzene and flexible NTPO via halogen and π-hole bonds.
• Authors of publication: Wang, Hui; Wu, Wen Xin; Jin, Wei Jun
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 2
• Pages of publication: 36 - 42
• a: 7.0073 ± 0.0001 Å
• b: 15.6551 ± 0.0003 Å
• c: 20.8676 ± 0.0004 Å
• α: 90°
• β: 91.727 ± 0.002°
• γ: 90°
• Cell volume: 2288.14 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.039
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes