Information card for entry 2208903

Structure parameters

• Chemical name: 1D-1,2,5,6-Tetra-O-methyl-3,4-di-O-phosphinoyl-chiro-inositol 2.5-hydrate
• Formula: C34 H43 O10.5 P2
• Calculated formula: C34 H42 O10.5 P2
• SMILES: P(=O)(O[C@@H]1[C@@H](OC)[C@@H](OC)[C@H](OC)[C@H](OC)[C@H]1OP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.O.O.O
• Title of publication: 1<small>D</small>-1,2,5,6-Tetra-<i>O</i>-methyl-3,4-di-<i>O</i>-phosphinoyl-<i>chiro</i>-inositol 2.5-hydrate
• Authors of publication: Gainsford, Graeme J.; Lensink, Cornelis; Falshaw, Andrew
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o2099 - o2101
• a: 13.115 ± 0.005 Å
• b: 13.115 ± 0.005 Å
• c: 39.441 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6784 ± 4 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 2 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.256
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1857
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes