Information card for entry 2312936

Structure parameters

• Formula: C22 H19 N4 O
• Calculated formula: C22 H19 N4 O
• Title of publication: Mapping structure-property relationships in a 6-oxo-verdazyl radical by variable pressure crystallography and density functional theory.
• Authors of publication: Brookes, James R.; Kumar, Varshini J.; Jones, Isabelle M.; Summers, Aston M.; Bird, Stephanie A.; Low, Paul J.; Moggach, Stephen A.; Spagnoli, Dino
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2026
• Journal volume: 82
• Journal issue: Pt 4
• Pages of publication: 416 - 432
• a: 19.71 ± 0.07 Å
• b: 11.302 ± 0.003 Å
• c: 7.002 ± 0.004 Å
• α: 90°
• β: 95.88 ± 0.14°
• γ: 90°
• Cell volume: 1552 ± 6 ų
• Cell temperature: 295.15 K
• Ambient diffraction temperature: 295.15 K
• Cell measurement pressure: 2730000 kPa
• Number of distinct elements: 4
• 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: 0.1531
• Residual factor for significantly intense reflections: 0.1158
• Weighted residual factors for significantly intense reflections: 0.3189
• Weighted residual factors for all reflections included in the refinement: 0.372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.506
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No