Information card for entry 1555217

Structure parameters

• Formula: C63.25 H86 Na5 O29.95 S5
• Calculated formula: C63.25 H86 Na5 O29.95 S5
• Title of publication: Guest-length driven high fidelity self-sorting in supramolecular capsule formation of calix[5]arenes in water
• Authors of publication: Pisagatti, Ilenia; Barbera, Lucia; Gattuso, Giuseppe; Parisi, Melchiorre F.; Geremia, Silvano; Hickey, Neal; Notti, Anna
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 22
• Pages of publication: 3804
• a: 12.15 ± 0.002 Å
• b: 12.226 ± 0.0015 Å
• c: 26.113 ± 0.004 Å
• α: 99.044 ± 0.006°
• β: 97.039 ± 0.018°
• γ: 99.079 ± 0.011°
• Cell volume: 3739.3 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1558
• Residual factor for significantly intense reflections: 0.1449
• Weighted residual factors for significantly intense reflections: 0.37
• Weighted residual factors for all reflections included in the refinement: 0.3778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No