Information card for entry 4129829

Structure parameters

• Formula: C12 H15 F2 I N2
• Calculated formula: C12 H15 F2 I N2
• SMILES: Ic1cc(F)cc(F)c1.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: 10.7352 ± 0.0009 Å
• b: 9.6627 ± 0.0006 Å
• c: 13.397 ± 0.0012 Å
• α: 90°
• β: 99.145 ± 0.01°
• γ: 90°
• Cell volume: 1372.02 ± 0.19 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No