Information card for entry 7102706

Structure parameters

• Chemical name: 1,6-dicianohexane 1,4-diiodooctafluorobutane
• Formula: C12 H12 F8 I2 N2
• Calculated formula: C12 H12 F8 I2 N2
• SMILES: IC(F)(C(C(C(I)(F)F)(F)F)(F)F)F.N#CCCCCCCC#N
• Title of publication: Metric engineering of perfluorocarbon-hydrocarbon layered solids driven by the halogen bonding.
• Authors of publication: Metrangolo, Pierangelo; Pilati, Tullio; Resnati, Giuseppe; Stevenazzi, Andrea
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 13
• Pages of publication: 1492 - 1493
• a: 7.8842 ± 0.0008 Å
• b: 6.3141 ± 0.0006 Å
• c: 17.377 ± 0.002 Å
• α: 90°
• β: 92.886 ± 0.008°
• γ: 90°
• Cell volume: 863.96 ± 0.16 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• 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: 0.0419
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No