Information card for entry 7247572

Structure parameters

• Chemical name: triphenylphospine sulfide pyrazine bis(1,3,5-trifluro-2,4,6-triiodobenzene)
• Formula: C34 H19 F6 I6 N2 P S
• Calculated formula: C34 H19 F6 I6 N2 P S
• Title of publication: Elucidating mechanochemical reactivity of a ternary halogen-bonded cocrystal system by computational and calorimetric studies.
• Authors of publication: Kumar, Lavanya; Dash, Sibananda G.; Leko, Katarina; Trzybiński, Damian; Bregović, Nikola; Cinčić, Dominik; Arhangelskis, Mihails
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 42
• Pages of publication: 28576 - 28580
• a: 7.2546 ± 0.0001 Å
• b: 28.912 ± 0.0004 Å
• c: 9.1504 ± 0.0001 Å
• α: 90°
• β: 92.873 ± 0.001°
• γ: 90°
• Cell volume: 1916.84 ± 0.04 ų
• Cell temperature: 100.02 ± 0.1 K
• Ambient diffraction temperature: 100.02 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0243
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections included in the refinement: 0.0486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1528
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No