Information card for entry 7102703

Structure parameters

• Chemical name: 1,4-dicianobutane 1,6-diiodohexadecafluorooctane
• Formula: C14 H8 F16 I2 N2
• Calculated formula: C14 H8 F16 I2 N2
• SMILES: IC(F)(C(F)(C(C(C(C(C(C(I)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)F.N#CCCCCC#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: 5.3349 ± 0.0006 Å
• b: 7.3918 ± 0.0008 Å
• c: 14.6816 ± 0.0018 Å
• α: 93.48 ± 0.014°
• β: 97.835 ± 0.015°
• γ: 110.882 ± 0.013°
• Cell volume: 532.13 ± 0.11 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0352
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No