Information card for entry 4130383

Structure parameters

• Formula: C28 H36 F8 I4 N4 O6 S2
• Calculated formula: C28 H36 F8 I4 N4 O6 S2
• SMILES: C(=S)(NC)N.C1COCCOCCOCCOCCOCCO1.c1(c(I)c(c(c(c1F)F)F)F)I.C(=S)(NC)N.c1(c(c(c(c(c1F)F)F)F)I)I
• 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: 9.846 ± 0.0002 Å
• b: 10.4792 ± 0.0003 Å
• c: 11.3413 ± 0.0003 Å
• α: 85.313 ± 0.002°
• β: 64.871 ± 0.002°
• γ: 71.883 ± 0.002°
• Cell volume: 1005.18 ± 0.05 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: 0.0239
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.246
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No