Information card for entry 2012304

Structure parameters

• Common name: OFN-TTF
• Chemical name: Octafluoronaphthalene-tetrathiafulvalene (1/1)
• Formula: C16 H4 F8 S4
• Calculated formula: C16 H4 F8 S4
• SMILES: C1=CSC(=C2SC=CS2)S1.Fc1c(F)c(F)c(c2c1c(F)c(c(c2F)F)F)F
• Title of publication: Arene‒perfluoroarene interactions in crystal engineering. 5. Octafluoronaphthalene‒tetrathiafulvalene (1/1)
• Authors of publication: Batsanov, Andrei S.; Collings, Jonathan C.; Howard, Judith A. K.; Marder, Todd B.; Perepichka, Dmitrii F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: 1306 - 1307
• a: 8.581 ± 0.003 Å
• b: 6.321 ± 0.002 Å
• c: 15.355 ± 0.002 Å
• α: 90°
• β: 98.16 ± 0.01°
• γ: 90°
• Cell volume: 824.4 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.027
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes