Information card for entry 7205710

Structure parameters

• Common name: 1,4-DIIODOTETRAFLUOROBENZENE - 1,4-DITHIANE 2/1
• Chemical name: 1,4-DIIODOTETRAFLUOROBENZENE - 1,4-DITHIANE 2/1
• Formula: C16 H8 F8 I4 S2
• Calculated formula: C16 H8 F8 I4 S2
• SMILES: c1(c(F)c(c(c(c1F)F)I)F)I.C1SCCSC1.c1(c(c(c(c(c1F)I)F)F)I)F
• Title of publication: Experimental and database studies of three-centered halogen bonds with bifurcated acceptors present in molecular crystals, cocrystals and salts
• Authors of publication: Cinčić, Dominik; Friščić, Tomislav; Jones, William
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 3224
• a: 6.3597 ± 0.0002 Å
• b: 8.6865 ± 0.0002 Å
• c: 11.2216 ± 0.0003 Å
• α: 69.182 ± 0.001°
• β: 89.501 ± 0.001°
• γ: 81.866 ± 0.001°
• Cell volume: 573.04 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No