Information card for entry 4130380

Structure parameters

• Formula: C27.35 H30 F11.12 I2.22 N2 O6 S
• Calculated formula: C27.3617 H30 F11.1348 I2.22695 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: 12.44152 ± 0.00019 Å
• b: 16.9891 ± 0.0003 Å
• c: 19.5792 ± 0.0003 Å
• α: 68.9618 ± 0.0016°
• β: 85.8437 ± 0.0013°
• γ: 69.8182 ± 0.0016°
• Cell volume: 3619.2 ± 0.12 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: 0.0312
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No