Information card for entry 4517981

Structure parameters

• Formula: C21 H26 Br N O2
• Calculated formula: C21 H26 Br N O2
• Title of publication: Imine-Based Catechols and o-Benzoquinones: Synthesis, Structure, and Features of Redox Behavior
• Authors of publication: Astaf’eva, Tatiana V.; Arsenyev, Maxim V.; Rumyantcev, Roman V.; Fukin, Georgy K.; Cherkasov, Vladimir K.; Poddel’sky, Andrey I.
• Journal of publication: ACS Omega
• Year of publication: 2020
• a: 8.374 ± 0.002 Å
• b: 16.994 ± 0.003 Å
• c: 14.253 ± 0.003 Å
• α: 90°
• β: 102.068 ± 0.007°
• γ: 90°
• Cell volume: 1983.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0375
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No