Information card for entry 4130392

Structure parameters

• Formula: C32 H36 F8 I4 N4 O6 S2
• Calculated formula: C32 H36 F8 I4 N4 O6 S2
• SMILES: C(=S)(N)NC.c12ccccc2OCCOCCOCCOCCOCCO1.c1(c(c(c(c(c1F)F)I)F)F)I.C(=S)(N)NC.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: 9.7851 ± 0.0001 Å
• b: 13.5446 ± 0.0002 Å
• c: 16.3773 ± 0.0002 Å
• α: 90°
• β: 96.9011 ± 0.0009°
• γ: 90°
• Cell volume: 2154.84 ± 0.05 ų
• Cell temperature: 253 ± 0.1 K
• Ambient diffraction temperature: 253 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No