Information card for entry 1560278

Structure parameters

• Formula: C64 H92 Li2 N2 O12
• Calculated formula: C64 H92 Li2 N2 O12
• 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: 11.6347 ± 0.0005 Å
• b: 18.1467 ± 0.0009 Å
• c: 31.5962 ± 0.0014 Å
• α: 90°
• β: 95.756 ± 0.002°
• γ: 90°
• Cell volume: 6637.3 ± 0.5 ų
• Cell temperature: 100 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: 0.0942
• Residual factor for significantly intense reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.1849
• Weighted residual factors for all reflections included in the refinement: 0.1933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No