Information card for entry 1552178

Structure parameters

• Formula: C146 H155 B10 O21.5
• Calculated formula: C146 H155 B10 O21.5
• SMILES: B1(c2cc3c4c5c6c7c8c9c%10c%11c%12c9c6c6c9c%12c%12c%13c%11c%11c%14c%10c%10c8c8c(c%15cc(B%16OC(C)(C)C(C)(C)O%16)cc(c%16c%14c(cc(c%16)B%14OC(C)(C)C(C)(C)O%14)c%14cc(cc(c%16c%13c(c%13cc(B%17OC(C(O%17)(C)C)(C)C)cc(c%17c9c(c(c2)c36)cc(B2OC(C(O2)(C)C)(C)C)c%17)c%12%13)cc(B2OC(C)(C)C(C)(C)O2)c%16)c%11%14)B2OC(C)(C)C(C)(C)O2)c%10%15)cc(B2OC(C)(C)C(C)(C)O2)cc8c2c7c(c5cc(c4)B3OC(C)(C)C(C)(C)O3)cc(B3OC(C)(C)C(C)(C)O3)c2)OC(C)(C)C(C)(C)O1.CCOCC.O(CC)CC
• Title of publication: Two-step synthesis of a red-emissive warped nanographene derivative via a ten-fold C-H borylation
• Authors of publication: Kato, Kenta; Lin, Hsing-An; Kuwayama, Motonobu; Nagase, Mai; Segawa, Yasutomo; Scott, Lawrence T.; Itami, Kenichiro
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 17.1883 ± 0.0007 Å
• b: 19.8237 ± 0.0008 Å
• c: 25.0041 ± 0.001 Å
• α: 112.264 ± 0.004°
• β: 93.732 ± 0.003°
• γ: 109.808 ± 0.004°
• Cell volume: 7232.7 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3042
• Residual factor for significantly intense reflections: 0.1266
• Weighted residual factors for significantly intense reflections: 0.3072
• Weighted residual factors for all reflections included in the refinement: 0.4142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No