Information card for entry 7058662

Structure parameters

• Formula: C19 H18 Br1.78 I1.22 P
• Calculated formula: C19 H18 Br1.784 I1.216 P
• Title of publication: New polymorphism and structural sensitivity in triphenylmethylphosphonium trihalide salts
• Authors of publication: Kobra, Khadijatul; Li, Yuxuan; Sachdeva, Rakesh; McMillen, Colin D.; Pennington, William T.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 32
• Pages of publication: 12702
• a: 8.6136 ± 0.0009 Å
• b: 15.0989 ± 0.0014 Å
• c: 15.6608 ± 0.0017 Å
• α: 90°
• β: 96.018 ± 0.004°
• γ: 90°
• Cell volume: 2025.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0216
• Residual factor for significantly intense reflections: 0.0182
• Weighted residual factors for significantly intense reflections: 0.0403
• Weighted residual factors for all reflections included in the refinement: 0.0414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No