Information card for entry 4122969

Structure parameters

• Chemical name: Title
• Formula: C34 H19 F15 I3 N3
• Calculated formula: C34 H19 F15 I3 N3
• SMILES: c1(c(c(c(c(c1c1c(c(c(c(c1I)F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)I)F)c1c(c(c(c(c1F)F)F)F)I)F.C1CCN2CCCN3CCCN1C23
• Title of publication: Toward Molecular Recognition: Three-Point Halogen Bonding in the Solid State and in Solution.
• Authors of publication: Jungbauer, Stefan H.; Bulfield, David; Kniep, Florian; Lehmann, Christian W.; Herdtweck, Eberhardt; Huber, Stefan M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141119074946004
• a: 10.736 ± 0.002 Å
• b: 25.965 ± 0.005 Å
• c: 13.034 ± 0.002 Å
• α: 90°
• β: 97.68 ± 0.003°
• γ: 90°
• Cell volume: 3600.8 ± 1.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0211
• Residual factor for significantly intense reflections: 0.0177
• Weighted residual factors for significantly intense reflections: 0.0409
• Weighted residual factors for all reflections included in the refinement: 0.0422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No