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2m. Empirical formula: C32H33Cl6NSSb; formula weight: 798.10; temperature = 193(2) K; crystal system: monoclinic; space group: p21/a; unit cell dimensions: a = 13.7062(5), b = 21.5592(8), c = 22.5411(8) Å, α = 90, β = 94.493(2), γ = 90°; V = 6640.3(4) Å3; Z = 8; μ(Mo Kα) = 1.401 mm-1; reflections collected = 50420, independent collections = 14820 (Rint = 0.0296), GOF = 1.170, Final R indices [I > 2σ(I)]: R1 = 0.0526, wR2 = 0.1083; R indices (all data): R1 = 0.0590, wR2 = 0.1113. CCDC reference number 662325. For example
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Although dihedral angle ∠C5-C4-C13-C18 was -12.0° in 2m (Fig. 2(b)), ∠C5-C4-C13-C18 = 12.0° was used in 2d, because two dihedral angles in 1m were positive and, in the case of -12.0°, calculation gave the result that spin densities in 2d in the singlet state are almost 0 For 1d and 2d, the UB3LYP/6-31G and UB3LYP/6-31G(d) models were used, respectively. 1d: ES= -1963.00529703 hartree,
2 > S = 1.0274, ET = -1963.00534307 hartree and 2 > T = 2.0287. 2d: ES= -2689.03796769 hartree, 2 > S = 1.0157, ET = -2689.03806737 hartree and 2 > T = 2.0175 Before 9b, the n-octyl and t-butyl groups were used as the substituents on the 1,3-phenylene moiety. But polymers carrying these substituents were insoluble
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Dannenberg, J.J.50
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Daniels, A.D.53
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Farkas, O.55
Malick, D.K.56
Rabuck, A.D.57
Raghavachari, K.58
Foresman, J.B.59
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Cui, Q.61
Baboul, A.G.62
Clifford, S.63
Cioslowski, J.64
Stefanov, B.B.65
Liu, G.66
Liashenko, A.67
Piskorz, P.68
Komaromi, I.69
Martin, R.L.70
Fox, D.J.71
Keith, T.72
Al-Laham, M.A.73
Peng, C.Y.74
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Gill, P.M.W.77
Johnson, B.78
Chen, W.79
Wong, M.W.80
Gonzalez, C.81
Pople, J.A.82
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