Information card for entry 4129836

Structure parameters

• Formula: C18 H18 F4 I2 N2
• Calculated formula: C18 H18 F4 I2 N2
• SMILES: Ic1c(F)cccc1F.Ic1c(F)cccc1F.N12CCN(CC1)CC2
• Title of publication: Dynamic Characterization of Crystalline Supramolecular Rotors Assembled through Halogen Bonding.
• Authors of publication: Catalano, Luca; Pérez-Estrada, Salvador; Terraneo, Giancarlo; Pilati, Tullio; Resnati, Giuseppe; Metrangolo, Pierangelo; Garcia-Garibay, Miguel A
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 49
• Pages of publication: 15386 - 15389
• a: 6.6438 ± 0.0008 Å
• b: 30.796 ± 0.004 Å
• c: 10.1083 ± 0.0012 Å
• α: 90°
• β: 93.656 ± 0.009°
• γ: 90°
• Cell volume: 2064 ± 0.4 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 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: 0.0389
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No