Information card for entry 1560276

Structure parameters

• Formula: C32 H46 N Na O6
• Calculated formula: C32 H46 N Na O6
• SMILES: [Na]123([O](CC[O]1C)C)([O](CC[O]2C)C)[O](CC[O]3C)C.[N-](=Cc1ccccc1)=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: 11.6153 ± 0.0005 Å
• b: 11.6198 ± 0.0005 Å
• c: 12.645 ± 0.0006 Å
• α: 104.751 ± 0.002°
• β: 95.937 ± 0.002°
• γ: 99.774 ± 0.002°
• Cell volume: 1607.08 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No