Information card for entry 2206062

Structure parameters

• Chemical name: dimethyldiphenylphosphonium iodide
• Formula: C14 H16 I P
• Calculated formula: C14 H16 I P
• SMILES: c1(ccccc1)[P+](C)(c1ccccc1)C.[I-]
• Title of publication: The `absolute structure' of dimethyldiphenylphosphonium iodide
• Authors of publication: Dornhaus, Franz; Lerner, Hans-Wolfram; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1657 - o1658
• a: 11.7463 ± 0.0006 Å
• b: 11.7463 ± 0.0006 Å
• c: 18.2841 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2184.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 178
• Hermann-Mauguin space group symbol: P 61 2 2
• Hall space group symbol: P 61 2 (0 0 5)
• Residual factor for all reflections: 0.0207
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections included in the refinement: 0.0473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes