Information card for entry 1553853

Structure parameters

• Chemical name: hexaisoindole
• Formula: C202 H249 Cl14 N9 O15
• Calculated formula: C202 H249 Cl14 N9 O15
• SMILES: c1c(c(cc2c(nc(=c3c4cc(c(cc4c(/N=C4/c5cc(c(cc5CN4)Oc4c(C(C)C)cccc4C(C)C)Oc4c(cccc4C(C)C)C(C)C)n3)Oc3c(C(C)C)cccc3C(C)C)Oc3c(cccc3C(C)C)C(C)C)c12)N=c1c2cc(c(cc2c(=c2c3c(c(n2)/N=C\2c4cc(c(cc4CN2)Oc2c(C(C)C)cccc2C(C)C)Oc2c(cccc2C(C)C)C(C)C)cc(c(c3)Oc2c(C(C)C)cccc2C(C)C)Oc2c(cccc2C(C)C)C(C)C)[nH]1)Oc1c(cccc1C(C)C)C(C)C)Oc1c(C(C)C)cccc1C(C)C)Oc1c(cccc1C(C)C)C(C)C)Oc1c(cccc1C(C)C)C(C)C.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.CO.C(Cl)Cl.CO.CO
• 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: 18.0089 ± 0.0005 Å
• b: 19.4187 ± 0.0005 Å
• c: 29.7417 ± 0.0007 Å
• α: 90.357 ± 0.002°
• β: 95.539 ± 0.002°
• γ: 107.328 ± 0.002°
• Cell volume: 9875.8 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1424
• Residual factor for significantly intense reflections: 0.1121
• Weighted residual factors for significantly intense reflections: 0.3263
• Weighted residual factors for all reflections included in the refinement: 0.3551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No