Information card for entry 7007336

Structure parameters

• Formula: C15 H24 Na O3 P S2
• Calculated formula: C15 H24 Na O3 P S2
• SMILES: c1(P([S-])(=S)OC(C)(C)C)ccc(OC)cc1.[Na+].O1CCCC1
• Title of publication: Metal thiophosphonates and related compounds: an emerging area of supramolecular coordination chemistry.
• Authors of publication: Shi, Weifeng; Shafaei-Fallah, Maryam; Anson, Christopher E.; Rothenberger, Alexander
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 26
• Pages of publication: 3257 - 3262
• a: 13.0592 ± 0.0011 Å
• b: 8.7781 ± 0.0009 Å
• c: 16.8189 ± 0.0015 Å
• α: 90°
• β: 102.117 ± 0.007°
• γ: 90°
• Cell volume: 1885.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1252
• Residual factor for significantly intense reflections: 0.0957
• Weighted residual factors for significantly intense reflections: 0.2834
• Weighted residual factors for all reflections included in the refinement: 0.3278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.228
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No