Information card for entry 1517368

Structure parameters

• Formula: C42 H48 N2
• Calculated formula: C42 H48 N2
• SMILES: [nH]1c2cc3[nH]c4c(c3cc2c2c1c(cc1c2cc(cc1)C(C)(C)C)C(C)(C)C)c1c(cc4C(C)(C)C)ccc(c1)C(C)(C)C
• 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: 18.183 ± 0.005 Å
• b: 17.083 ± 0.005 Å
• c: 10.329 ± 0.003 Å
• α: 90°
• β: 97.513 ± 0.005°
• γ: 90°
• Cell volume: 3180.9 ± 1.6 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: 0.0676
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No