Information card for entry 7105312

Structure parameters

• Common name: ethylenethiourea-tetraiodoethylene (2/3)
• Formula: C12 H12 I12 N4 S2
• Calculated formula: C12 H12 I12 N4 S2
• SMILES: C(=C(I)I)(I)I.C(=C(I)I)(I)I.C1(=S)NCCN1.C(=C(I)I)(I)I.C1(=S)NCCN1
• Title of publication: Complementary halogen and hydrogen bonding: sulfur...iodine interactions and thioamide ribbons.
• Authors of publication: Arman, Hadi D; Gieseking, Rebecca L; Hanks, Timothy W; Pennington, William T
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 11
• Pages of publication: 1854 - 1856
• a: 19.504 ± 0.002 Å
• b: 8.2442 ± 0.0009 Å
• c: 20.428 ± 0.003 Å
• α: 90°
• β: 96.487 ± 0.009°
• γ: 90°
• Cell volume: 3263.7 ± 0.7 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections included in the refinement: 0.0572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No