Information card for entry 2205776

Structure parameters

• Common name: triquinoyl octahydrate
• Chemical name: Dodecahydroxycyclohexane dihydrate
• Formula: C6 H16 O14
• Calculated formula: C6 H16 O14
• SMILES: OC1(O)C(O)(O)C(O)(O)C(C(C1(O)O)(O)O)(O)O.O.O
• Title of publication: Dodecahydroxycyclohexane dihydrate
• Authors of publication: Klapötke, Thomas M.; Polborn, Kurt; Weigand, Jan J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1393 - o1395
• a: 6.1829 ± 0.0008 Å
• b: 7.0696 ± 0.0008 Å
• c: 7.3023 ± 0.0006 Å
• α: 70.443 ± 0.008°
• β: 80.153 ± 0.008°
• γ: 63.973 ± 0.01°
• Cell volume: 270.16 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes