Information card for entry 4129831

Structure parameters

• Formula: C18 H12 F10 I2 N2
• Calculated formula: C18 H12 F10 I2 N2
• SMILES: Ic1c(F)c(F)c(F)c(F)c1F.Ic1c(F)c(F)c(F)c(F)c1F.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: 8.0353 ± 0.0004 Å
• b: 21.0755 ± 0.0009 Å
• c: 13.084 ± 0.0006 Å
• α: 90°
• β: 99.573 ± 0.002°
• γ: 90°
• Cell volume: 2184.89 ± 0.18 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No