Information card for entry 7019702

Structure parameters

• Chemical name: 1-(4-(methyl)phenylthio)-carbo-bis(triphenyl)phosphonium hexafluorophosphate
• Formula: C44 H37 F6 P3 S
• Calculated formula: C44 H37 F6 P3 S
• SMILES: S(C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(cc1)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis and reactivity of electron poor allenes: formation of completely organic frustrated Lewis pairs.
• Authors of publication: Palomas, David; Holle, Sigrid; Inés, Blanca; Bruns, Hans; Goddard, Richard; Alcarazo, Manuel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 30
• Pages of publication: 9073 - 9082
• a: 10.4125 ± 0.0004 Å
• b: 12.2494 ± 0.0014 Å
• c: 16.5886 ± 0.0007 Å
• α: 98.106 ± 0.005°
• β: 97.846 ± 0.005°
• γ: 110.584 ± 0.005°
• Cell volume: 1921 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0948
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No