Information card for entry 4130374

Structure parameters

• Formula: C25 H28 F10 I2 N2 O6 S
• Calculated formula: C25 H28 F10 I2 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: 9.609 ± 0.0003 Å
• b: 11.7874 ± 0.0004 Å
• c: 15.6613 ± 0.0006 Å
• α: 106.088 ± 0.003°
• β: 99.072 ± 0.003°
• γ: 97.208 ± 0.003°
• Cell volume: 1656.12 ± 0.11 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: 0.0392
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No