Information card for entry 2226837

Structure parameters

• Chemical name: Triethylammonium <i>O</i>-3β-cholest-5-en-3-yl (4-methoxyphenyl)dithiophosphonate
• Formula: C40 H68 N O2 P S2
• Calculated formula: C40 H68 N O2 P S2
• SMILES: P(=S)([S-])(O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C)C1)C)c1ccc(OC)cc1.[NH+](CC)(CC)CC
• Title of publication: Triethylammonium <i>O</i>-3β-cholest-5-en-3-yl (4-methoxyphenyl)dithiophosphonate
• Authors of publication: Van Der Walt, Hendriette; Muller, Alfred; van Zyl, Werner E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2146 - o2147
• a: 7.6066 ± 0.0015 Å
• b: 8.2407 ± 0.0016 Å
• c: 33.083 ± 0.007 Å
• α: 90°
• β: 93.17 ± 0.03°
• γ: 90°
• Cell volume: 2070.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes