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Hexapyrrolo[2,1,5-bc:2′,1′,5′-ef: 2″,1″,5″-hi:2‴,1‴,5‴-kl: 2‴′,1‴′,5‴′-no:2‴″, 1‴″,5‴″- qr][2a,4a,6a,8a,10a,12a] hexaazacoronene for 2a.
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Hexapyrrolo[2,1,5-bc:2′,1′,5′-ef: 2″,1″,5″-hi:2‴,1‴,5‴-kl: 2‴′,1‴′,5‴′-no:2‴″, 1‴″,5‴″- qr][2a,4a,6a,8a,10a,12a] hexaazacoronene for 2a.
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As predicted by simple Hückel theory, 4n π-electron systems are potentially triplet ground states due to orbital degeneracy. However, the orbital degeneracy can be avoided by the Jahn-Teller distortion; for hexaazaoctadecahydrocoronene dication, see: a J. S. Miller, D. A. Dixon, J. C. Calabrese, Science 1988, 240, 1185-1188;
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As predicted by simple Hückel theory, 4n π-electron systems are potentially triplet ground states due to orbital degeneracy. However, the orbital degeneracy can be avoided by the Jahn-Teller distortion; for hexaazaoctadecahydrocoronene dication, see: a) J. S. Miller, D. A. Dixon, J. C. Calabrese, Science 1988, 240, 1185-1188;
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Crystal data for 2c: C114H48F 36N6·2 CH2Cl2, M w, 2355.47, triclinic, space group P1, a, 10.0240(5, b, 17.2079(7, c, 29.5595(9) Å, α, 82.158(1, β, 85.121(1, γ, 82.370(1)°, V, 4994.7(20) Å3, Z, 2, ρcalcd, 1.564 g cm -3, T, 120 K, Data collection with MoKα radiation (Nonius KCCD diffractometer, 66 551 measured reflections, 21 041 unique reflections, Rmerge, 0.0466, 13 363 observed reflections (I > 2.0 σ(I, structure solution by direct methods Shelxs, refinement by full matrix least squares on F with anisotropic temperature factors for the non-H atoms. Final R, 0.0542, Rw, 0.0593, GOF, 0.910;
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w = 0.0593, GOF = 0.910;
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31
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34547225738
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Crystal data for dication 2c2, C 114H48Cl12F36N6Sb 2·2 CD2Cl2, Mw, 3028.43, orthorhombic, space group Pbc21 a, 15.8638(5, b, 21.7881(6, c, 32.2727(9) Å, V, 11 154.8(10) Å3, Z, 4, ρcalcd, 1.801 g cm-3, T, 120 K, Data collection with MoKα radiation Nonius KCCD diffractometer, 70 327 measured reflections
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Kα radiation (Nonius KCCD diffractometer). 70 327 measured reflections,
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32
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34547152227
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2+) contain the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc.cam. ac.uk/data_request/cif.
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2+) contain the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc.cam. ac.uk/data_request/cif.
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34547191313
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Small bond-length dispersion for each pyrrole could be seen due to the slightly ruffled structure of the HPHAC core.
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Small bond-length dispersion for each pyrrole could be seen due to the slightly "ruffled" structure of the HPHAC core.
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