Information card for entry 4501851

Structure parameters

• Formula: C27 H28 F4 I N O3
• Calculated formula: C27 H28 F4 I N O3
• SMILES: c1(c(c(c(c(c1F)F)O)F)F)I.c1cc(ccn1)/C=C/c1ccc(cc1)OCCCC.C1CCCO1
• 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: 5.9294 ± 0.0011 Å
• b: 14.003 ± 0.003 Å
• c: 15.716 ± 0.003 Å
• α: 78.939 ± 0.004°
• β: 89.831 ± 0.004°
• γ: 85.419 ± 0.004°
• Cell volume: 1276.5 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No