Information card for entry 4350608

Structure parameters

• Formula: C33 H44 F3 O9 P S
• Calculated formula: C33 H44 F3 O9 P S
• SMILES: P123([S](c4c(O2)c(cc(c4)C)C(C)(C)C)c2cc(cc(c2O3)C(C)(C)C)C)(O[C@@H]([C@H]2O[C@@H]3OC(O[C@@H]3[C@H]2O)(C)C)CO1)OCC(F)(F)F
• Title of publication: Biologically relevant phosphoranes: synthesis and structural characterization of glucofuranose-derived phosphoranes with penta- and hexacoordination at phosphorus.
• Authors of publication: Timosheva, Natalya V.; Chandrasekaran, A.; Holmes, Robert R.
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 26
• Pages of publication: 10836 - 10848
• a: 9.9547 ± 0.0002 Å
• b: 17.7766 ± 0.0005 Å
• c: 21.086 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3731.39 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No