Information card for entry 7007337

Structure parameters

• Formula: C15 H26 Na O4 P S2
• Calculated formula: C15 H26 Na O4 P S2
• SMILES: P(=S)([S-])([O](C(C)(C)C)[Na]1[O](C)CC[O]1C)c1ccc(OC)cc1
• 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: 8.273 ± 0.0017 Å
• b: 11.841 ± 0.002 Å
• c: 20.614 ± 0.004 Å
• α: 90°
• β: 98.61 ± 0.03°
• γ: 90°
• Cell volume: 1996.6 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1808
• Weighted residual factors for all reflections included in the refinement: 0.2077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No