Information card for entry 4117236

Structure parameters

• Formula: C48.5 H90 Na O45
• Calculated formula: C48.5 H81.5 Na O45
• SMILES: [C@@H]12[C@@H]([C@@H](O)[C@@H]([C@@H](CO)O1)O[C@H]1O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4[C@H](O)[C@H]([C@@H]([C@@H](CO)O4)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O2)O)O)O)O)O)O)O)O)O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O)O.[Na+].CO.O.O.O.O
• Title of publication: Nanoporous Carbohydrate Metal-Organic Frameworks
• Authors of publication: Ross S. Forgan; Ronald A. Smaldone; Jeremiah J. Gassensmith; Hiroyasu Furukawa; David B. Cordes; Qiaowei Li; Christopher E. Wilmer; Youssry Y. Botros; Randall Q. Snurr; Alexandra M. Z. Slawin; J. Fraser Stoddart
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 406 - 417
• a: 15.095 ± 0.005 Å
• b: 16.824 ± 0.005 Å
• c: 17.09 ± 0.005 Å
• α: 90.401 ± 0.004°
• β: 97.417 ± 0.008°
• γ: 97.631 ± 0.009°
• Cell volume: 4264 ± 2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1255
• Residual factor for significantly intense reflections: 0.1224
• Weighted residual factors for significantly intense reflections: 0.3235
• Weighted residual factors for all reflections included in the refinement: 0.327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.48
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No