Information card for entry 7160443

Structure parameters

• Formula: C33 H31 N9 O3 S
• Calculated formula: C33 H31 N9 O3 S
• Title of publication: Solvatomorphism of a 2,6-pyridyldicarboxamide-based foldamer.
• Authors of publication: Ozturk, Sena; Davis, Alexander R.; Seaton, Colin C.; Male, Louise; Pike, Sarah J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 23
• Pages of publication: 5590 - 5599
• a: 11.5089 ± 0.0005 Å
• b: 10.4369 ± 0.0004 Å
• c: 12.6459 ± 0.0005 Å
• α: 90°
• β: 90.842 ± 0.004°
• γ: 90°
• Cell volume: 1518.83 ± 0.11 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0938
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.2116
• Weighted residual factors for all reflections included in the refinement: 0.2337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No