Information card for entry 4130376

Structure parameters

• Formula: C26 H32 F8 I4 N4 O6 S2
• Calculated formula: C26 H32 F8 I4 N4 O6 S2
• SMILES: C(=S)(N)N.C1COCCOCCOCCOCCOCCO1.c1(c(F)c(c(c(c1F)F)I)F)I.C(=S)(N)N.c1(c(c(c(c(c1F)F)I)F)F)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: 11.9213 ± 0.0003 Å
• b: 18.4095 ± 0.0006 Å
• c: 8.7557 ± 0.0002 Å
• α: 90°
• β: 98.516 ± 0.002°
• γ: 90°
• Cell volume: 1900.39 ± 0.09 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0206
• Residual factor for significantly intense reflections: 0.0178
• Weighted residual factors for significantly intense reflections: 0.0381
• Weighted residual factors for all reflections included in the refinement: 0.0391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No