Information card for entry 2312931

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: 7.2217 ± 0.0007 Å
• b: 11.3653 ± 0.0006 Å
• c: 22.078 ± 0.018 Å
• α: 90°
• β: 90.12 ± 0.02°
• γ: 90°
• Cell volume: 1812.1 ± 1.5 ų
• Cell temperature: 295.15 K
• Ambient diffraction temperature: 295.15 K
• Cell measurement pressure: 291000 kPa
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.109
• Residual factor for significantly intense reflections: 0.0937
• Weighted residual factors for significantly intense reflections: 0.2752
• Weighted residual factors for all reflections included in the refinement: 0.3062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.224
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No