Information card for entry 1560277

Structure parameters

• Formula: C26 H20 N
• Calculated formula: C26 H20 N
• SMILES: [N](=C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1
• Title of publication: Synthesis of an elusive, stable 2-azaallyl radical guided by electrochemical and reactivity studies of 2-azaallyl anions
• Authors of publication: Panetti, Grace B.; Carroll, Patrick J.; Gau, Michael R.; Manor, Brian C.; Schelter, Eric J.; Walsh, Patrick J.
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 4405 - 4410
• a: 9.8522 ± 0.0009 Å
• b: 7.7653 ± 0.0007 Å
• c: 12.2084 ± 0.0011 Å
• α: 90°
• β: 95.841 ± 0.005°
• γ: 90°
• Cell volume: 929.16 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No