Information card for entry 7102705

Structure parameters

• Chemical name: 1,4-dicianobutane 1,6-diiodododecafluorohexane
• Formula: C12 H8 F12 I2 N2
• Calculated formula: C12 H8 F12 I2 N2
• SMILES: IC(C(F)(F)C(C(C(C(I)(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: 5.3183 ± 0.0008 Å
• b: 7.0369 ± 0.0011 Å
• c: 13.415 ± 0.002 Å
• α: 75.865 ± 0.008°
• β: 86.012 ± 0.012°
• γ: 71.855 ± 0.009°
• Cell volume: 462.63 ± 0.12 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: 0.0446
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No