Information card for entry 7128509

Structure parameters

• Formula: C41 H66 N O3
• Calculated formula: C41 H66 N O3
• Title of publication: Pyrrole-bridged quinones: π-electronic systems that modulate electronic structures by tautomerism and deprotonation.
• Authors of publication: Sugiura, Shinya; Maeda, Hiromitsu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 57
• Pages of publication: 6983 - 6986
• a: 13.569 ± 0.003 Å
• b: 10.997 ± 0.002 Å
• c: 28.205 ± 0.005 Å
• α: 90°
• β: 102.296 ± 0.006°
• γ: 90°
• Cell volume: 4112.2 ± 1.4 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• 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: 0.1653
• Residual factor for significantly intense reflections: 0.1186
• Weighted residual factors for significantly intense reflections: 0.2448
• Weighted residual factors for all reflections included in the refinement: 0.2646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No