Information card for entry 7248094

Structure parameters

• Formula: C143.2 H169.6 N16 O25.6 S7.6
• Calculated formula: C135.2 H145.6 N16 O21.6 S3.6
• 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: 40.093 ± 0.014 Å
• b: 22.414 ± 0.005 Å
• c: 18.799 ± 0.003 Å
• α: 90°
• β: 107.521 ± 0.012°
• γ: 90°
• Cell volume: 16110 ± 7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1539
• Residual factor for significantly intense reflections: 0.141
• Weighted residual factors for significantly intense reflections: 0.3647
• Weighted residual factors for all reflections included in the refinement: 0.381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No