Information card for entry 4501848

Structure parameters

• Formula: C20 H20 F4 I2 N4
• Calculated formula: C20 H20 F4 I2 N4
• SMILES: c1(c(c(c(c(c1F)F)F)[I][n]1ccc(cc1)N(C)C)F)[I][n]1ccc(cc1)N(C)C
• Title of publication: Experimental and Theoretical Study of Halogen-Bonded Complexes of DMAP with Di- and Triiodofluorobenzenes. A Complex with a Very Short N···I Halogen Bond
• Authors of publication: Roper, Laila C.; Präsang, Carsten; Kozhevnikov, Valery N.; Whitwood, Adrian C.; Karadakov, Peter B.; Bruce, Duncan W.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 8
• Pages of publication: 3710
• a: 7.4923 ± 0.0004 Å
• b: 12.8759 ± 0.0006 Å
• c: 24.4169 ± 0.0012 Å
• α: 82.477 ± 0.001°
• β: 89.257 ± 0.001°
• γ: 73.601 ± 0.001°
• Cell volume: 2239.51 ± 0.19 ų
• Cell temperature: 383 ± 2 K
• Ambient diffraction temperature: 383 ± 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: 0.0508
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No