Information card for entry 1517369

Structure parameters

• Formula: C66 H76 N2
• Calculated formula: C66 H76 N2
• Title of publication: Indolo[2,3-b]carbazoles with tunable ground states: how Clar's aromatic sextet determines the singlet biradical character
• Authors of publication: Luo, Ding; Lee, Sangsu; Zheng, Bin; Sun, Zhe; Zeng, Wangdong; Huang, Kuo-Wei; Furukawa, Ko; Kim, Dongho; Webster, Richard D.; Wu, Jishan
• Journal of publication: Chem. Sci.
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 12
• Pages of publication: 4944
• a: 25.799 ± 0.006 Å
• b: 18.171 ± 0.004 Å
• c: 11.441 ± 0.003 Å
• α: 90°
• β: 103.053 ± 0.004°
• γ: 90°
• Cell volume: 5225 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1196
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.2355
• Weighted residual factors for all reflections included in the refinement: 0.2628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No