Information card for entry 4130386

Structure parameters

• Formula: C26 H30 Br4 F8 N2 O6 S
• Calculated formula: C26 H30 Br4 F8 N2 O6 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: 9.8094 ± 0.0003 Å
• b: 12.7105 ± 0.0003 Å
• c: 15.1305 ± 0.0005 Å
• α: 112.153 ± 0.0016°
• β: 91.9758 ± 0.0012°
• γ: 97.0029 ± 0.0017°
• Cell volume: 1727.56 ± 0.09 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No