Information card for entry 7248093

Structure parameters

• Formula: C146.4 H175.2 N16 O25.2 S9.2
• Calculated formula: C146.4 H175.2 N16 O25.2 S9.2
• Title of publication: Influence of H-bond competitors on the solvent-dependent structures of an octaurea-calix[4]tube
• Authors of publication: Milone, Marco; Pisagatti, Ilenia; Gattuso, Giuseppe; Notti, Anna; Parisi, Melchiorre F.; Brancatelli, Giovanna; Hickey, Neal; Geremia, Silvano
• Journal of publication: RSC Advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 4448 - 4455
• a: 12.729 ± 0.009 Å
• b: 15.65 ± 0.003 Å
• c: 19.849 ± 0.005 Å
• α: 91.255 ± 0.005°
• β: 91.14 ± 0.03°
• γ: 103.68 ± 0.03°
• Cell volume: 3840 ± 3 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: 0.1571
• Residual factor for significantly intense reflections: 0.1229
• Weighted residual factors for significantly intense reflections: 0.3308
• Weighted residual factors for all reflections included in the refinement: 0.3694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No