Information card for entry 1534134

Structure parameters

• Formula: C88 H82 B2 N4 O4
• Calculated formula: C88 H82 B2 N4 O4
• SMILES: O(c1ccc2c3c4c5c(c6c3cccc6)c3c6c7c8c(cc6c(OCCCC)cc3)c(OCCCC)ccc8c3c(c6c(c8ccccc38)c3ccc(OCCCC)c8cc1c2c(c38)[B]46[n]1ccc(cc1)C)[B]57[n]1ccc(cc1)C)CCCC.n1ccc(cc1)C.n1ccc(cc1)C
• Title of publication: Boron-doped nanographene: Lewis acidity, redox properties, and battery electrode performance
• Authors of publication: Osumi, Shinichiro; Saito, Shohei; Dou, Chuandong; Matsuo, Kyohei; Kume, Keita; Yoshikawa, Hirofumi; Awaga, Kunio; Yamaguchi, Shigehiro
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 219
• a: 17.0469 ± 0.0003 Å
• b: 17.6986 ± 0.0003 Å
• c: 23.1757 ± 0.0004 Å
• α: 90°
• β: 99.4921 ± 0.0009°
• γ: 90°
• Cell volume: 6896.5 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0777
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No