Information card for entry 1513446

Structure parameters

• Common name: 14_2_hb
• Formula: C74 H78 F8 I2 N2
• Calculated formula: C74 H78 F8 I2 N2
• Title of publication: Preparation and Characterization of a Halogen-Bonded Shape-Persistent Chiral Alleno-acetylenic Inclusion Complex.
• Authors of publication: Castro-Fernández, Silvia; Lahoz, Inmaculada R.; Llamas-Saiz, Antonio L; Alonso-Gómez, José Lorenzo; Cid, María-Magdalena; Navarro-Vázquez, Armando
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 4
• Pages of publication: 1136 - 1139
• a: 14.078 ± 0.002 Å
• b: 15.968 ± 0.003 Å
• c: 16.71 ± 0.003 Å
• α: 107.796 ± 0.004°
• β: 101.993 ± 0.005°
• γ: 90.015 ± 0.005°
• Cell volume: 3490.3 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1306
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.1756
• Weighted residual factors for all reflections included in the refinement: 0.208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No