Information card for entry 7057375

Structure parameters

• Formula: C25 H18 F4 I5 P
• Calculated formula: C25 H18 F4 I5 P
• Title of publication: Halogen bonding and triiodide asymmetry in cocrystals of triphenylmethylphosphonium triiodide with organoiodines
• Authors of publication: Kobra, Khadijatul; O’Donnell, Shaun; Ferrari, Andrew; McMillen, Colin D.; Pennington, William T.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 13
• Pages of publication: 10518
• a: 11.4326 ± 0.0012 Å
• b: 11.7996 ± 0.0012 Å
• c: 12.7273 ± 0.0013 Å
• α: 112.483 ± 0.003°
• β: 97.094 ± 0.004°
• γ: 97.777 ± 0.003°
• Cell volume: 1542.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0217
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections included in the refinement: 0.0456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No