Information card for entry 7211275

Structure parameters

• Formula: C18 H36 Br I4 N
• Calculated formula: C18 H36 Br I4 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: 13.4297 ± 0.0011 Å
• b: 14.0614 ± 0.0012 Å
• c: 15.1348 ± 0.0013 Å
• α: 98.12 ± 0.001°
• β: 101.36 ± 0.001°
• γ: 106.241 ± 0.001°
• Cell volume: 2631.1 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No