Information card for entry 7211274

Structure parameters

• Formula: C2 I4
• Calculated formula: C2 I4
• SMILES: C(I)(I)=C(I)I
• Title of publication: The C-I···X¯ halogen bonding of tetraiodoethylene with halide anions in solution and cocrystals investigated by experiment and calculation.
• Authors of publication: Wang, Hui; Zhao, Xiao Ran; Jin, Wei Jun
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 12
• Pages of publication: 4320 - 4328
• a: 14.979 ± 0.003 Å
• b: 4.3028 ± 0.0008 Å
• c: 12.748 ± 0.002 Å
• α: 90°
• β: 108.508 ± 0.003°
• γ: 90°
• Cell volume: 779.1 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 2
• 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: 0.0413
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.251
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No