Information card for entry 7251806

Structure parameters

• Formula: C21 H18 N6 O5 S
• Calculated formula: C21 H18 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: 8.1244 ± 0.0009 Å
• b: 10.3705 ± 0.0008 Å
• c: 26.277 ± 0.002 Å
• α: 80.405 ± 0.007°
• β: 86.616 ± 0.009°
• γ: 88.202 ± 0.007°
• Cell volume: 2178.6 ± 0.3 ų
• Cell temperature: 175 ± 5 K
• Ambient diffraction temperature: 175 ± 5 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: 0.1995
• Residual factor for significantly intense reflections: 0.1325
• Weighted residual factors for significantly intense reflections: 0.3723
• Weighted residual factors for all reflections included in the refinement: 0.4243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0157
• Method of determination: single crystal
• Diffraction radiation probe: electron
• Diffraction radiation wavelength: 0.0251 Å
• Diffraction radiation type: electron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No