Information card for entry 1534133

Structure parameters

• Formula: C102 H130 B2 K3 N6 O18
• Calculated formula: C102 H130 B2 K3 N6 O18
• SMILES: [K]1234567[O]8CC[N]97CC[O]1CC[O]4CC[N]5(CC[O]3CC8)CC[O]2CC[O]6CC9.c12c3c4c5c(c6c7c8c(c9c%10c(ccc9)cc9cccc%11c%12c(B8c%10c9%11)c(B47)c1c1ccccc%121)c1ccccc61)cccc5cc3ccc2.[K]1234567[O]8CC[O]4CC[N]47CC[O]6CC[O]2CC[N]5(CC[O]1CC[O]3CC4)CC8.[K]1234567[O]8CC[N]91CC[O]3CC[O]2CC[N]4(CC[O]5CC8)CC[O]7CC[O]6CC9
• 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: 15.4324 ± 0.0012 Å
• b: 29.3994 ± 0.0018 Å
• c: 21.2075 ± 0.0013 Å
• α: 90°
• β: 97.632 ± 0.002°
• γ: 90°
• Cell volume: 9536.7 ± 1.1 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 K
• Number of distinct elements: 6
• 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: 0.106
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for significantly intense reflections: 0.2196
• Weighted residual factors for all reflections included in the refinement: 0.2351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No