Information card for entry 2011864

Structure parameters

• Chemical name: 4(R),7(R)-di-(hydroxymethyl)-5(R),6(R)-dihydroxy-1,3-dioxepane sodium iodide
• Formula: C7 H14 I Na O6
• Calculated formula: C7 H14 I Na O6
• SMILES: [I-].C([C@@H]1[C@H]([C@@H]([C@@H](CO)OCO1)O)O)O.[Na+]
• Title of publication: 2,5-<i>O</i>-Methylene-<small>D</small>-mannitol: two polymorphs and the NaI complex
• Authors of publication: Xiao, Yingxin; Voll, Ronald J.; Billodeaux, Damon R.; Fronczek, Frank R.; Younathan, Ezzat S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 4
• Pages of publication: 379 - 382
• a: 6.948 ± 0.003 Å
• b: 11.4543 ± 0.0006 Å
• c: 15.305 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1218 ± 0.5 ų
• Cell temperature: 297 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for all reflections included in the refinement: 0.059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No