Information card for entry 1560275

Structure parameters

• Formula: C38 H50 N Na O6
• Calculated formula: C38 H50 N Na O6
• 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: 17.7615 ± 0.0007 Å
• b: 11.8703 ± 0.0004 Å
• c: 34.9201 ± 0.0013 Å
• α: 90°
• β: 100.04 ± 0.002°
• γ: 90°
• Cell volume: 7249.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No