Information card for entry 7007338

Structure parameters

• Formula: C15 H24 K O3 P S2
• Calculated formula: C15 H24 K O3 P S2
• SMILES: P(=S)([S-])(c1ccc(cc1)OC)OC(C)(C)C.[K+].C1CCCO1
• 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: 8.264 ± 0.006 Å
• b: 11.299 ± 0.0009 Å
• c: 11.31 ± 0.0008 Å
• α: 96.849 ± 0.006°
• β: 102.612 ± 0.006°
• γ: 111.286 ± 0.007°
• Cell volume: 937.1 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No