Information card for entry 7007339

Structure parameters

• Formula: C15 H26 K O4 P S2
• Calculated formula: C15 H26 K O4 P S2
• SMILES: P(=S)(OC(C)(C)C)(c1ccc(OC)cc1)[S-].[K]1[O](C)CC[O]1C
• 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: 10.6833 ± 0.0009 Å
• b: 10.9392 ± 0.0008 Å
• c: 17.6407 ± 0.0014 Å
• α: 90°
• β: 106.174 ± 0.007°
• γ: 90°
• Cell volume: 1980 ± 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: 0.0597
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No