Information card for entry 4501850

Structure parameters

• Formula: C27 H30 F3 I3 N6
• Calculated formula: C27 H30 F3 I3 N6
• SMILES: c1(c(F)c(c(c(c1F)I)F)I)I.c1cc(N(C)C)ccn1.c1nccc(N(C)C)c1.c1nccc(N(C)C)c1
• 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: 7.2752 ± 0.0004 Å
• b: 25.5175 ± 0.0012 Å
• c: 8.6962 ± 0.0004 Å
• α: 90°
• β: 102.921 ± 0.001°
• γ: 90°
• Cell volume: 1573.53 ± 0.14 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections included in the refinement: 0.0557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No