Information card for entry 2012081

Structure parameters

• Common name: perfluoronaphthalene-tolan
• Chemical name: Octafluoronaphthalene-diphenylacetylene (1:1)
• Formula: C24 H10 F8
• Calculated formula: C24 H10 F8
• SMILES: c1ccc(cc1)C#Cc1ccccc1.Fc1c(F)c2c(F)c(F)c(c(c2c(c1F)F)F)F
• Title of publication: Octafluoronaphthalene‒diphenylacetylene (1/1)
• Authors of publication: Collings, Jonathan C.; Batsanov, Andrei S.; Howard, Judith A. K.; Marder, Todd B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 7
• Pages of publication: 870 - 872
• a: 6.3867 ± 0.0005 Å
• b: 20.9583 ± 0.0017 Å
• c: 7.1413 ± 0.0006 Å
• α: 90°
• β: 100.272 ± 0.005°
• γ: 90°
• Cell volume: 940.57 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes