Information card for entry 7212517

Structure parameters

• Formula: C16 H24 O8
• Calculated formula: C16 H24 O8
• SMILES: [C@H]12OCCC[C@@H]1OC(=O)COC[C@@H]1[C@H](CCCO1)OC(=O)COC2
• Title of publication: Crystal structures of self-assembled nanotubes from flexible macrocycles by weak interactions
• Authors of publication: Carrillo, Romen; López-Rodríguez, Matías; Martín, Víctor S.; Martín, Tomás
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 3676
• a: 16.546 ± 0.007 Å
• b: 4.49 ± 0.001 Å
• c: 14.124 ± 0.007 Å
• α: 90°
• β: 125.5 ± 0.13°
• γ: 90°
• Cell volume: 854.2 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0687
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1629
• Weighted residual factors for all reflections included in the refinement: 0.1672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.261
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No