Information card for entry 1517367

Structure parameters

• Formula: C46 H58 Cl6 N2
• Calculated formula: C46 H58 Cl6 N2
• SMILES: [nH]1c2c(cc3c([nH]c4c3cc(cc4C(C)(C)C)C(C)(C)C)c2c2ccc(cc2)C(C)(C)C)c2cc(cc(c12)C(C)(C)C)C(C)(C)C.C(Cl)(Cl)Cl.ClC(Cl)Cl
• 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: 13.6043 ± 0.0018 Å
• b: 29.34 ± 0.004 Å
• c: 11.7173 ± 0.0015 Å
• α: 90°
• β: 101.006 ± 0.003°
• γ: 90°
• Cell volume: 4590.9 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No