Information card for entry 7248504

Structure parameters

• Formula: C4 H13 O4 P S
• Calculated formula: C4 H13 O4 P S
• SMILES: S(=O)(=O)([O-])O.[P+](C)(C)(C)C
• Title of publication: Synthesis and structural trends in a series of simple tetraalkylphosphonium salts
• Authors of publication: Gawraczyński, Jakub; Leszczyński, Piotr J.; Cyrański, Michał K.; Dobrzycki, Łukasz; Koźmiński, Wiktor; Fijałkowski, Karol J.; Grochala, Wojciech; Jaroń, Tomasz
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 20
• Pages of publication: 2673 - 2682
• a: 9.2417 ± 0.0002 Å
• b: 7.2041 ± 0.0001 Å
• c: 26.6728 ± 0.0005 Å
• α: 90°
• β: 96.924 ± 0.002°
• γ: 90°
• Cell volume: 1762.87 ± 0.06 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0461
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0326
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No