Information card for entry 7211272

Structure parameters

• Formula: C22 H36 Cl I12 N
• Calculated formula: C22 H36 Cl I12 N
• 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: 15.9134 ± 0.0008 Å
• b: 15.9134 ± 0.0008 Å
• c: 17.0463 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4316.7 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 139
• Hermann-Mauguin space group symbol: I 4/m m m
• Hall space group symbol: -I 4 2
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No