Information card for entry 4060203

Structure parameters

• Chemical name: 4-(4'-octyloxystyryl)pyridinato pentafluoroiodobenzene
• Formula: C27 H27 F5 I N O
• Calculated formula: C27 H27 F5 I N O
• Title of publication: Halogen Bonding: A New Interaction for Liquid Crystal Formation
• Authors of publication: H. Loc Nguyen; Peter N. Horton; Michael B. Hursthouse; Anthony C. Legon; Duncan W. Bruce
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 16 - 17
• a: 5.477 ± 0.005 Å
• b: 11.963 ± 0.005 Å
• c: 19.287 ± 0.005 Å
• α: 95.137 ± 0.005°
• β: 93.217 ± 0.005°
• γ: 96.157 ± 0.005°
• Cell volume: 1248.6 ± 1.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0565
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No