Information card for entry 4517975

Structure parameters

• Formula: C21 H27 N O2
• Calculated formula: C21 H27 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: 8.857 ± 0.0012 Å
• b: 9.1079 ± 0.0012 Å
• c: 13.0615 ± 0.0017 Å
• α: 77.457 ± 0.002°
• β: 89.145 ± 0.002°
• γ: 63.858 ± 0.002°
• Cell volume: 919.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No