Information card for entry 2102567

Structure parameters

• Chemical name: 2,2',3,3',4,4'-Hexaacetato-6,6'-bis-O-(4-toluenesulfonyl)-α,α'-trehalose
• Formula: C38 H46 O21 S2
• Calculated formula: C38 H46 O21 S2
• SMILES: [C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)c1ccc(cc1)C)OC(=O)C)OC(=O)C)OC(=O)C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)c1ccc(cc1)C)OC(=O)C)OC(=O)C)OC(=O)C
• Title of publication: Supramolecular structures of substituted α,α'-trehalose derivatives
• Authors of publication: Baddeley, Thomas C.; Glidewell, Christopher; Low, John N.; Skakle, Janet M.S.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: 461 - 471
• a: 18.1484 ± 0.0009 Å
• b: 21.1046 ± 0.0009 Å
• c: 23.4224 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8971.1 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.1322
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No