Information card for entry 4024884

Structure parameters

• Formula: C49 H41 B Cl4 F4 O P2
• Calculated formula: C49 H41 B Cl4 F4 O P2
• SMILES: P12c3c4Oc5c(C(c4ccc3)(C)C)cccc5[P+]3([C@H](C=C1c1ccccc1)[C@@H]2c1ccccc1)C(=CC=C3c1ccccc1)c1ccccc1.ClCCl.ClCCl.[B](F)(F)(F)[F-].P12c3c4Oc5c(C(c4ccc3)(C)C)cccc5[P+]3([C@@H](C=C1c1ccccc1)[C@H]2c1ccccc1)C(=CC=C3c1ccccc1)c1ccccc1.ClCCl.ClCCl.[B](F)(F)(F)[F-]
• Title of publication: Protonation of a Xantphos-Phosphole Ligand. Intramolecular Trapping of a P-H Phospholium Salt
• Authors of publication: Aurélie Escalle; Xavier F. Le Goff; Pascal Le Floch
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 7540 - 7543
• a: 14.311 ± 0.001 Å
• b: 18.352 ± 0.001 Å
• c: 21.109 ± 0.001 Å
• α: 90°
• β: 125.61 ± 0.003°
• γ: 90°
• Cell volume: 4507.2 ± 0.5 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0933
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.1706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No