Information card for entry 1553852

Structure parameters

• Chemical name: diisoindole
• Formula: C88 H122 N2 O4 S2
• Calculated formula: C88 H122 N2 O4 S2
• SMILES: S(CCCCCCCCCCCC)C1=N/C(=C2/N=C(SCCCCCCCCCCCC)c3cc(Oc4c(cccc4C(C)C)C(C)C)c(Oc4c(cccc4C(C)C)C(C)C)cc23)c2c1cc(Oc1c(C(C)C)cccc1C(C)C)c(Oc1c(C(C)C)cccc1C(C)C)c2
• Title of publication: Novel, linear oligoisoindole compounds with a conjugated electronic structure
• Authors of publication: Zhang, Yuehong; Wang, Chiming; Chen, Xin; Pan, Houhe; Qi, Dongdong; Wang, Kang; Jiang, Jianzhuang
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 12
• Pages of publication: 2364
• a: 8.9041 ± 0.0004 Å
• b: 14.0916 ± 0.0007 Å
• c: 16.2768 ± 0.0008 Å
• α: 104.121 ± 0.004°
• β: 91.824 ± 0.004°
• γ: 94.954 ± 0.004°
• Cell volume: 1970.23 ± 0.17 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No