Information card for entry 4122657

Structure parameters

• Formula: C18 H30 O6
• Calculated formula: C18 H30 O6
• SMILES: C1[C@@H]([C@@H]([C@H]([C@@H]2COC3(CCCCC3)O2)O)O)OC2(CCCCC2)O1
• Title of publication: Hopping-Mediated Anion Transport through a Mannitol-Based Rosette Ion Channel.
• Authors of publication: Saha, Tanmoy; Dasari, Sathish; Tewari, Debanjan; Prathap, Annamalai; Sureshan, Kana M.; Bera, Amal K.; Mukherjee, Arnab; Talukdar, Pinaki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 40
• Pages of publication: 14128
• a: 21.66 ± 0.002 Å
• b: 5.489 ± 0.0007 Å
• c: 16.9869 ± 0.0018 Å
• α: 90°
• β: 113.084 ± 0.006°
• γ: 90°
• Cell volume: 1857.9 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1176
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1835
• Weighted residual factors for all reflections included in the refinement: 0.2309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No