Information card for entry 7128508

Structure parameters

• Formula: C59 H84 N2 O3
• Calculated formula: C56 H78 N2 O2
• SMILES: C1=C(C(C)(C)C)C(=O)C(=CC1=c1c(c2ccccc2)c(c2ccccc2)c(c2cc(C(C)(C)C)c([O-])c(c2)C(C)(C)C)n1)C(C)(C)C.[N+](CCC)(CCC)(CCC)CCC
• 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: 11.902 ± 0.003 Å
• b: 13.335 ± 0.003 Å
• c: 18.233 ± 0.004 Å
• α: 80.776 ± 0.007°
• β: 82.656 ± 0.009°
• γ: 70.927 ± 0.008°
• Cell volume: 2690.7 ± 1.1 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.1233
• Residual factor for significantly intense reflections: 0.0901
• Weighted residual factors for significantly intense reflections: 0.2354
• Weighted residual factors for all reflections included in the refinement: 0.2583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No