Information card for entry 7105661

Structure parameters

• Formula: C54 H44 N O3 P3 S
• Calculated formula: C54 H44 N O3 P3 S
• SMILES: S(=O)(=O)([O-])c1cc(P(c2ccccc2)c2ccccc2)ccc1.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Direct observation of key intermediates by negative-ion electrospray ionisation mass spectrometry in palladium-catalysed cross-coupling.
• Authors of publication: Vikse, Krista L.; Henderson, Matthew A.; Oliver, Allen G.; McIndoe, J. Scott
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 39
• Pages of publication: 7412 - 7414
• a: 10.2219 ± 0.0012 Å
• b: 15.1177 ± 0.0017 Å
• c: 15.1616 ± 0.0017 Å
• α: 104.558 ± 0.001°
• β: 96.503 ± 0.001°
• γ: 99.537 ± 0.001°
• Cell volume: 2206.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No