Information card for entry 1504644

Structure parameters

• Formula: C108 H98 I4 N4 O8
• Calculated formula: C108 H98 I4 N4 O8
• SMILES: Ic1cc2C(=O)N(C(=O)c3c2c2c1c1c(I)cc4C(=O)N(C(=O)c5c4c1c1c2c(c3)c2c3C(=O)N(C(=O)c4cc(I)c6c7c(I)cc8C(=O)N(C(=O)c9c8c7c7c(c6c34)c2c1c5c7c9)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.C1CCCCC1.C1CCCCC1
• Title of publication: Copper-mediated domino process for the synthesis of tetraiodinated di(perylene bisimide).
• Authors of publication: Shi, Yubai; Qian, Hualei; Li, Yan; Yue, Wan; Wang, Zhaohui
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 2337 - 2340
• a: 35.341 ± 0.005 Å
• b: 14.3173 ± 0.0014 Å
• c: 29.323 ± 0.003 Å
• α: 90°
• β: 120.923 ± 0.003°
• γ: 90°
• Cell volume: 12728 ± 3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.1139
• Residual factor for significantly intense reflections: 0.0951
• Weighted residual factors for significantly intense reflections: 0.2257
• Weighted residual factors for all reflections included in the refinement: 0.2385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No