Information card for entry 4033333

Structure parameters

• Formula: C58 H50 Cl6 N2 O6
• Calculated formula: C58 H50 Cl6 N2 O6
• SMILES: c1cc(c(c(c1)C(C)C)N1C(=O)c2cc(c3c4c2c(ccc4c2c4c3ccc3c4c(cc2)C(=O)N(C3=O)c2c(cccc2C(C)C)C(C)C)C1=O)c1ccc(cc1)OC(=O)C)C(C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Controllable Monobromination of Perylene Ring System: Synthesis of Bay-Functionalized Perylene Dyes.
• Authors of publication: Takahashi, Masaki; Asaba, Kyohei; Lua, Trinh Thi; Inuzuka, Toshiyasu; Uemura, Naohiro; Sakamoto, Masami; Sengoku, Tetsuya; Yoda, Hidemi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 2
• Pages of publication: 624 - 631
• a: 12.6869 ± 0.0003 Å
• b: 37.5546 ± 0.0012 Å
• c: 11.2665 ± 0.0003 Å
• α: 90°
• β: 104.367 ± 0.002°
• γ: 90°
• Cell volume: 5200.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0981
• Residual factor for significantly intense reflections: 0.0947
• Weighted residual factors for significantly intense reflections: 0.2709
• Weighted residual factors for all reflections included in the refinement: 0.2773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.323
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No