Information card for entry 2003508

Structure parameters

• Common name: α,α-allo-trehalose trihydrate
• Chemical name: α-D-allopyranosyl α-D-allopyranoside trihydrate
• Formula: C12 H28 O14
• Calculated formula: C12 H28 O14
• SMILES: O([C@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@H]1O)CO)[C@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@H]1O)CO.O.O.O
• Title of publication: α,α-<i>allo</i>-Trehalose Trihydrate
• Authors of publication: Linden, A.; Lee, C. K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 5
• Pages of publication: 1007 - 1012
• a: 9.4 ± 0.001 Å
• b: 11.029 ± 0.001 Å
• c: 9.153 ± 0.001 Å
• α: 96.144 ± 0.009°
• β: 96.84 ± 0.01°
• γ: 65.235 ± 0.007°
• Cell volume: 853.79 ± 0.16 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for all reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.032
• Goodness-of-fit parameter for significantly intense reflections: 1.817
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No