Information card for entry 2312084

Structure parameters

• Common name: Raffinose tetrahydrate
• Formula: C18 H40 O20
• Calculated formula: C18 H40 O20
• SMILES: [C@H]1([C@@H]([C@H]([C@@H]([C@@H](CO[C@@H]2[C@@H]([C@H]([C@H]([C@@H](CO)O2)O)O)O)O1)O)O)O)O[C@@]1(CO)[C@H]([C@@H]([C@@H](CO)O1)O)O.O.O.O.O
• Title of publication: Rearrangement of hydrogen bonds in dehydrated raffinose tetrahydrate: a time-of-flight neutron diffraction study.
• Authors of publication: Kawasaki, Takuro; Takahashi, Miwako; Kiyanagi, Ryoji; Ohhara, Takashi
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2022
• Journal volume: 78
• Journal issue: Pt 12
• Pages of publication: 743 - 748
• a: 8.987 ± 0.002 Å
• b: 12.3973 ± 0.0015 Å
• c: 23.528 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2621.4 ± 0.8 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 3
• 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: 0.0749
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for significantly intense reflections: 2.61
• Goodness-of-fit parameter for all reflections included in the refinement: 2.61
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 1 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes