Information card for entry 2209684

Structure parameters

• Common name: allo-inositol
• Chemical name: hexahydroxycyclohexane
• Formula: C6 H12 O6
• Calculated formula: C6 H12 O6
• SMILES: OC1C(O)C(O)C(O)C(O)C1O
• Title of publication: <i>allo</i>-Inositol
• 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: o2578 - o2579
• a: 4.952 ± 0.0002 Å
• b: 11.3145 ± 0.0006 Å
• c: 12.7326 ± 0.0006 Å
• α: 90°
• β: 91.142 ± 0.003°
• γ: 90°
• Cell volume: 713.26 ± 0.06 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: 0.0518
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes