Information card for entry 4130391

Structure parameters

• Formula: C21 H28 F8 I2 N2 O6 S
• Calculated formula: C21.008 H28.012 F8 I2 N2 O6.003 S
• Title of publication: Systematic Construction of Ternary Cocrystals by Orthogonal and Robust Hydrogen and Halogen Bonds.
• Authors of publication: Topić, Filip; Rissanen, Kari
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 20
• Pages of publication: 6610 - 6616
• a: 12.3528 ± 0.0001 Å
• b: 25.5555 ± 0.0002 Å
• c: 38.3682 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12112.2 ± 0.17 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No