Information card for entry 7058919

Structure parameters

• Formula: C16 H8 Cl4 I2 N4
• Calculated formula: C16 H8 Cl4 I2 N4
• Title of publication: Effects of dynamic pedal motion and static disorder on thermal expansion within halogen bonded co-crystals
• Authors of publication: Juneja, Navkiran Kaur; Unruh, Daniel K.; Bosch, Eric; Groeneman , Ryan; Hutchins, Kristin M.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• a: 4.0326 ± 0.00016 Å
• b: 10.8287 ± 0.0003 Å
• c: 12.379 ± 0.0003 Å
• α: 111.495 ± 0.003°
• β: 92.054 ± 0.003°
• γ: 94.675 ± 0.003°
• Cell volume: 500.03 ± 0.03 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 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: 0.0395
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No