Information card for entry 4130554

Structure parameters

• Formula: C68 H60 N4 O4
• Calculated formula: C68 H60 N4 O4
• Title of publication: Fully Fused Quinoidal/Aromatic Carbazole Macrocycles with Poly-radical Characters.
• Authors of publication: Das, Soumyajit; Herng, Tun Seng; Zafra, José L; Burrezo, Paula Mayorga; Kitano, Masaaki; Ishida, Masatoshi; Gopalakrishna, Tullimilli Y.; Hu, Pan; Osuka, Atsuhiro; Casado, Juan; Ding, Jun; Casanova, David; Wu, Jishan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 24
• Pages of publication: 7782 - 7790
• a: 24.0438 ± 0.001 Å
• b: 11.127 ± 0.0008 Å
• c: 26.6039 ± 0.0014 Å
• α: 90°
• β: 92.549 ± 0.004°
• γ: 90°
• Cell volume: 7110.4 ± 0.7 ų
• Cell temperature: 253 K
• Ambient diffraction temperature: 253 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: 0.183
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.195
• Weighted residual factors for all reflections included in the refinement: 0.2489
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No