Information card for entry 4130215

Structure parameters

• Formula: C53 H61 Al P2 Pt S2
• Calculated formula: C53 H61 Al P2 Pt S2
• SMILES: [Pt]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)[P](/C(=C/c2ccccc2)[Al](SC1=S)(C(C)(C)C)C(C)(C)C)(c1c(C)cc(C)cc1C)c1c(cc(cc1C)C)C
• Title of publication: A Significant but Constrained Geometry Pt→Al Interaction: Fixation of CO2 and CS2, Activation of H2 and PhCONH2.
• Authors of publication: Devillard, Marc; Declercq, Richard; Nicolas, Emmanuel; Ehlers, Andreas W.; Backs, Jana; Saffon-Merceron, Nathalie; Bouhadir, Ghenwa; Slootweg, J. Chris; Uhl, Werner; Bourissou, Didier
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 14
• Pages of publication: 4917 - 4926
• a: 20.0944 ± 0.0015 Å
• b: 14.1515 ± 0.001 Å
• c: 17.3483 ± 0.0012 Å
• α: 90°
• β: 100.857 ± 0.002°
• γ: 90°
• Cell volume: 4845 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.0479
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No