Information card for entry 1559104

Structure parameters

• Formula: C154 H176 Br4 F8 N8 O8 Si4
• Calculated formula: C154 H176 Br4 F8 N8 O8 Si4
• SMILES: C1(=O)c2c(c(c3C(=O)N(C(=O)c4c5nc6c(nc5c(C(=O)N1CCCCCCCC)c2c34)[C@@H]1c2c(c3cc4c(F)c(F)c(F)c(F)c4cc3c(c2[C@H]6[C@H]2c3nc4c(c5C(=O)N(C(=O)c6c(c(c7C(=O)N(C(=O)c4c7c56)CCCCCCCC)Br)Br)CCCCCCCC)nc3[C@@H]1c1c2c(c2cc3c(F)c(F)c(F)c(F)c3cc2c1C#C[Si](C(C)C)(C(C)C)C(C)C)C#C[Si](C(C)C)(C(C)C)C(C)C)C#C[Si](C(C)C)(C(C)C)C(C)C)C#C[Si](C(C)C)(C(C)C)C(C)C)CCCCCCCC)Br)Br.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Regiocontrolled Dimerization of Asymmetric Diazaheptacene Derivatives Toward X-shaped Porous Semiconductors
• Authors of publication: Zhang , Guowei; Zhang, Lei; Lv, Aifeng; Yang, Xingzhou; Zheng, Yonghao; Gu, Wen; Xue, Ning
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 26.37 ± 0.002 Å
• b: 26.4347 ± 0.001 Å
• c: 24.2245 ± 0.0019 Å
• α: 90°
• β: 120.504 ± 0.008°
• γ: 90°
• Cell volume: 14549 ± 2 ų
• Cell temperature: 169.99 ± 0.13 K
• Ambient diffraction temperature: 169.99 ± 0.13 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1675
• Residual factor for significantly intense reflections: 0.1345
• Weighted residual factors for significantly intense reflections: 0.347
• Weighted residual factors for all reflections included in the refinement: 0.3635
• Goodness-of-fit parameter for all reflections included in the refinement: 2.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No