Information card for entry 4332290

Structure parameters

• Formula: C50 H44 B P3
• Calculated formula: C50 H44 B P3
• SMILES: C1CP(c2ccccc2)(c2ccccc2)=P[P+]1(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Phosphorus(I) Iodide: A Versatile Metathesis Reagent for the Synthesis of Low Oxidation State Phosphorus Compounds
• Authors of publication: Ellis, Bobby D.; Macdonald, Charles L. B.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 17
• Pages of publication: 6864 - 6874
• a: 12.0031 ± 0.0008 Å
• b: 17.5742 ± 0.0012 Å
• c: 19.6302 ± 0.0013 Å
• α: 90°
• β: 100.893 ± 0.001°
• γ: 90°
• Cell volume: 4066.3 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0578
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No