Information card for entry 7128510

Structure parameters

• Formula: C44 H53 N O3
• Calculated formula: C44 H53 N O3
• SMILES: O.O=C1C(=CC(C=C1C(C)(C)C)=c1[nH]c(c(c1c1ccccc1)c1ccccc1)=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)C(C)(C)C
• 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: 13.767 ± 0.002 Å
• b: 9.1739 ± 0.0016 Å
• c: 29.862 ± 0.005 Å
• α: 90°
• β: 92.477 ± 0.006°
• γ: 90°
• Cell volume: 3768 ± 1.1 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: 0.1551
• Residual factor for significantly intense reflections: 0.1054
• Weighted residual factors for significantly intense reflections: 0.258
• Weighted residual factors for all reflections included in the refinement: 0.2961
• 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