Information card for entry 2108123

Structure parameters

• Formula: C42 H18 F12 I6 N2 S2
• Calculated formula: C42 H18 F12 I6 N2 S2
• SMILES: c1(F)c(c(c(c(c1F)I)F)F)I.c12ccccc2Nc2ccccc2S1.Fc1c(I)c(F)c(F)c(I)c1F.c1(c(c(c(c(c1F)F)I)F)F)I.c12ccccc2Nc2ccccc2S1
• Title of publication: Cocrystal assembled by 1,4-diiodotetrafluorobenzene and phenothiazine based on C—I···π/N/S halogen bond and other assisting interactions
• Authors of publication: Wang, Hui; Jin, Wei Jun
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 2
• Pages of publication: 210 - 216
• a: 5.9807 ± 0.0005 Å
• b: 14.139 ± 0.001 Å
• c: 14.2774 ± 0.001 Å
• α: 68.516 ± 0.001°
• β: 81.348 ± 0.003°
• γ: 86.09 ± 0.003°
• Cell volume: 1110.53 ± 0.14 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes