Information card for entry 2312677

Structure parameters

• Chemical name: 1,4-Diiodotetrafluorobenzene–2-{[(naphthalen-2-yl)methyl]sulfanyl}pyridine 1-oxide (1/1)
• Formula: C22 H13 F4 I2 N O S
• Calculated formula: C22 H13 F4 I2 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: 6.9303 ± 0.0003 Å
• b: 12.6026 ± 0.0005 Å
• c: 13.1299 ± 0.0006 Å
• α: 71.495 ± 0.004°
• β: 82.851 ± 0.004°
• γ: 87.566 ± 0.004°
• Cell volume: 1079.01 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes