Information card for entry 7057373

Structure parameters

• Formula: C21 H18 I7 P
• Calculated formula: C21 H18 I7 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: 10.8007 ± 0.0009 Å
• b: 12.2538 ± 0.0009 Å
• c: 21.8576 ± 0.0018 Å
• α: 90°
• β: 94.261 ± 0.003°
• γ: 90°
• Cell volume: 2884.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.239
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No