Information card for entry 7160444

Structure parameters

• Formula: C31 H25 N9 O2
• Calculated formula: C31 H25 N9 O2
• 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: 11.5769 ± 0.0001 Å
• b: 38.7107 ± 0.0002 Å
• c: 12.3461 ± 0.0001 Å
• α: 90°
• β: 104.755 ± 0.001°
• γ: 90°
• Cell volume: 5350.45 ± 0.07 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No