Information card for entry 4501849

Structure parameters

• Formula: C20 H21 F3 I2 N4
• Calculated formula: C20 H21 F3 I2 N4
• SMILES: c1(cc(c(c(c1F)F)F)I)I.c1cc(ccn1)N(C)C.c1cc(ccn1)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: 7.8159 ± 0.0005 Å
• b: 8.644 ± 0.0006 Å
• c: 16.6891 ± 0.0011 Å
• α: 82.259 ± 0.001°
• β: 83.263 ± 0.001°
• γ: 85.42 ± 0.001°
• Cell volume: 1107.18 ± 0.13 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0372
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No