Information card for entry 2209541

Structure parameters

• Common name: myo-inositol
• Chemical name: myo-Inositol dihydrate
• Formula: C6 H16 O8
• Calculated formula: C6 H16 O8
• SMILES: OC1C(O)C(O)C(O)C(O)C1O.O.O
• Title of publication: <i>myo</i>-Inositol dihydrate: a redetermination
• Authors of publication: Arnaud Bonnet; William Jones; W. D. Samuel Motherwell
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2902 - o2904
• a: 6.6099 ± 0.0002 Å
• b: 16.6009 ± 0.0004 Å
• c: 9.0264 ± 0.0002 Å
• α: 90°
• β: 110.751 ± 0.001°
• γ: 90°
• Cell volume: 926.22 ± 0.04 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes