Information card for entry 2312035

Structure parameters

• Chemical name: 1,2,4,5-Tetrafluoro-3,6-diiodobenzene bis(pyridin-1-ium-4-ylsulfanide)
• Formula: C16 H10 F4 I2 N2 S2
• Calculated formula: C16 H10 F4 I2 N2 S2
• Title of publication: Pyridine-4-thiol as halogen-bond (HaB) acceptor: influence of the noncovalent interaction in its reactivity.
• Authors of publication: Mosquera, Marta E. G.; Dortez, Silvia; Fernández-Palacio, Francisco; Gómez-Sal, Pilar
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 4
• Pages of publication: 112 - 117
• a: 16.288 ± 0.008 Å
• b: 5.79 ± 0.004 Å
• c: 10.546 ± 0.009 Å
• α: 90°
• β: 104.77 ± 0.03°
• γ: 90°
• Cell volume: 961.7 ± 1.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0693
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No