Information card for entry 7212521

Structure parameters

• Formula: C32 H48 O16
• Calculated formula: C32 H48 O16
• SMILES: O1[C@H]2[C@H](OC(=O)COC[C@H]3OCCC[C@H]3OC(=O)COC[C@H]3OCCC[C@H]3OC(=O)COC[C@H]3OCCC[C@H]3OC(=O)COC2)CCC1
• 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: 9.052 ± 0.002 Å
• b: 27.546 ± 0.006 Å
• c: 9.808 ± 0.003 Å
• α: 90°
• β: 115.28 ± 0.02°
• γ: 90°
• Cell volume: 2211.4 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0999
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.2056
• Weighted residual factors for all reflections included in the refinement: 0.2218
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No