Information card for entry 7151318

Structure parameters

• Formula: C21 H21 O3 P S2
• Calculated formula: C21 H21 O3 P S2
• SMILES: c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)CCCSS(=O)(=O)[O-]
• Title of publication: Phosphonioalkylthiosulfate zwitterions‒new masked thiol ligands for the formation of cationic functionalised gold nanoparticles.
• Authors of publication: Ju-Nam, Yon; Bricklebank, Neil; Allen, David W.; Gardiner, Philip H. E.; Light, Mark E.; Hursthouse, Michael B.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 23
• Pages of publication: 4345 - 4351
• a: 11.6475 ± 0.0003 Å
• b: 14.2692 ± 0.0003 Å
• c: 12.073 ± 0.0003 Å
• α: 90°
• β: 106.561 ± 0.001°
• γ: 90°
• Cell volume: 1923.3 ± 0.08 ų
• Cell temperature: 120 ± 2 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: 0.0565
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No