Information card for entry 1573220

Structure parameters

• Chemical name: Pt-H_PtBu3_2-CH3CN [BF3]
• Formula: C26 H58 B F4 N P2 Pt
• Calculated formula: C26 H58 B F4 N P2 Pt
• SMILES: [PtH]([P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)([P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)[N]#CC.[B](F)(F)(F)[F-]
• Title of publication: Structural characterization of surface immobilized platinum hydrides by sensitivity-enhanced ¹⁹⁵Pt solid state NMR spectroscopy and DFT calculations.
• Authors of publication: Atterberry, Benjamin A.; Wimmer, Erik J.; Klostermann, Sina; Frey, Wolfgang; Kästner, Johannes; Estes, Deven P.; Rossini, Aaron J.
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 1271 - 1287
• a: 8.585 ± 0.002 Å
• b: 12.11 ± 0.003 Å
• c: 29.773 ± 0.006 Å
• α: 90°
• β: 90.461 ± 0.009°
• γ: 90°
• Cell volume: 3095.2 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.1365
• Residual factor for significantly intense reflections: 0.0863
• Weighted residual factors for significantly intense reflections: 0.1705
• Weighted residual factors for all reflections included in the refinement: 0.198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No