Information card for entry 7251807

Structure parameters

• Formula: C23 H20 N6 O5 S
• Calculated formula: C23 H20 N6 O5 S
• Title of publication: High-Throughput Co-Former Screening and Structural Elucidation Using Resonant Acoustic Mixing and 3D Electron Diffraction
• Authors of publication: Danks, Jacob Thomas; Rainer, Daniel N.; Hamza, Ahmed Samy; Coles, Simon; Carter, Anthony Blue; Benson, Joseph Edward Gordon E. G.
• Journal of publication: CrystEngComm
• Year of publication: 2026
• a: 19.4997 ± 0.0019 Å
• b: 6.2871 ± 0.0003 Å
• c: 19.695 ± 0.002 Å
• α: 90°
• β: 106.129 ± 0.013°
• γ: 90°
• Cell volume: 2319.5 ± 0.4 ų
• Cell temperature: 175 ± 5 K
• Ambient diffraction temperature: 175 ± 5 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1908
• Residual factor for significantly intense reflections: 0.1499
• Weighted residual factors for significantly intense reflections: 0.3812
• Weighted residual factors for all reflections included in the refinement: 0.4054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0532
• Method of determination: single crystal
• Diffraction radiation probe: electron
• Diffraction radiation wavelength: 0.0251 Å
• Diffraction radiation type: electron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No