Information card for entry 2205353

Structure parameters

• Common name: Iodolevoglucosan
• Chemical name: 1,6-Anhydro-2-iodo-2-deoxy-β-D-glucopyranose
• Formula: C6 H9 I O4
• Calculated formula: C6 H9 I O4
• SMILES: I[C@@H]1[C@@H](O)[C@H](O)[C@@H]2O[C@H]1OC2
• Title of publication: 1,6-Anhydro-2-iodo-2-deoxy-β-<small>D</small>-glucopyranose (Iodolevoglucosan)
• Authors of publication: Gehle, Dietmar; Flörke, Ulrich; Krohn, Karsten
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o664 - o666
• a: 6.0641 ± 0.0005 Å
• b: 10.6966 ± 0.0009 Å
• c: 11.7335 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 761.1 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0216
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections included in the refinement: 0.0495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes