Information card for entry 7129482

Structure parameters

• Formula: C37 H44 K N O2
• Calculated formula: C37 H44 K N O2
• Title of publication: The <i>cis</i>/<i>trans</i> conformation approach for tuning the magnetic coupling in a diradical: isolation of pure pyridine-based diradical dianions.
• Authors of publication: Sun, Qiang; Liu, Min; Ruan, Huapeng; Chen, Chao; Zhao, Yue; Tan, Gengwen; Wang, Xinping
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2022
• Journal volume: 58
• Journal issue: 11
• Pages of publication: 1708 - 1711
• a: 11.5553 ± 0.0009 Å
• b: 17.2021 ± 0.0014 Å
• c: 17.342 ± 0.0013 Å
• α: 90°
• β: 107.153 ± 0.005°
• γ: 90°
• Cell volume: 3293.8 ± 0.5 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193.02 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: 0.1284
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1802
• Weighted residual factors for all reflections included in the refinement: 0.2134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No