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Structure at 100 K: a, 6.9849(10) Å, b, 10.1656(15) Å, c, 17.697(3) Å, α, 77.320(2)°, β, 82.054(2)°, γ, 73.833(2)°, V, 1173.4(3) Å3, P1, Z, 1, formula C54H46O 6·C6H6,R1, 0.0611 (2911 reflections, wR2, 0.1753 (5423 reflections, 301 parameters, Mo Kα, θfull, 26.0°, GOF, 0.962. Structure at 200 K: a, 7.0590(12) Å, b, 10.1724(17) Å, c, 17.820(3) Å, α, 77.152(3)°, β, 81.507(3)°, γ, 73.412(3)°, V, 1190.8-(3) Å3, R1, 0.0657 (2415 reflections, wR2, 0.1871 (5472 reflections, 301 parameters. Mo Kα, θfull, 26.0°, GOF, 0.939. Structure at 300 K: a, 7.116(4) Å, b, 10.145(5) Å, c, 17.823(9) Å, α, 77.253(9)°, β, 80.996(8)°, γ
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max to 23.0°, increases the GOF to 0.879 (R1 = 0.0681 (1363 reflections), wR2 = 0.1760 (3242 reflections), 278 parameters).
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79
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33846570012
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Thermal motion analysis: For the 18-carbon atom central framework, 〈ΔMSDA〉 values of 0.0039, 0.0040, and 0.0089 pm2 for the three temperatures are to be compared with mean standard deviations of Uobsd of 0.0012, 0.0015, and 0.0026 pm2, respectively, giving 〈ΔMSDA〉/〈esd-(U)〉 values of 3.2, 2.7, and 3.4. The maximum libration amplitude for the frame is 0.47, 0.79. and 0.44 deg2, with 〈φ2〉 for the phenylene ARG of 35.5(12.3, 63.7(15.2, and 123.6(26.9) deg2, agreement factors R, 0.157, 0.126, and 0.158 (for all U values, and GOF, 2.38, 2.27, and 2.16 for data sets at 100, 200, and 300 K, respectively. These libration amplitudes give barrier heights of 10.3(2.8, 10.6(2.0, and 8.0(1.3) kcal/mol. For the eight-carbon central phenylene with C4 and C4′, 〈ΔMSDA〉 values are 0.0027, 0.0039, and 0.0095 pm2 and
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2, respectively.
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80
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0030944951
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(a) Keating, A. E.; Shin, S. H.; Houk, K. N.; Garcia-Garibay, M. A., J. Am. Chem. Soc. 1997, 119, 1474-1475.
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Keating, A.E.1
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Keating, A.E.1
Shin, S.H.2
Huang, F.K.3
Garrell, R.L.4
Garcia-Garibay, M.A.5
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82
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0001150986
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(c) Garcia-Garibay, M. A.; Houk, K. N.; Keating, A. E.; Cheer, C. J.; Leibovitch, M.; Scheffer, J. R.; Wu, L.-C. Org. Lett. 1999, 1, 1279-1281.
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Leibovitch, M.5
Scheffer, J.R.6
Wu, L.-C.7
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(a) Horansky, R. D.; Clarke, L. I.; Khuong, T.-A. V.; Jarowski, P. D.; Garcia-Garibay, M. A.; Price, J. C. Phys. Rev. B 2005, 72, 014302.
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Horansky, R.D.1
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Khuong, T.-A.V.3
Jarowski, P.D.4
Garcia-Garibay, M.A.5
Price, J.C.6
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33748188556
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Horansky, R.D.1
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Karlen, S.D.3
Santillan, R.4
Jarowski, P.D.5
Garcia-Garibay, M.A.6
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0024821263
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Allinger, N. L.; Yuh, Y. H.; Lii, J.-H. J. Am. Chem. Soc. 1989, 111, 8551.
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Allinger, N.L.1
Yuh, Y.H.2
Lii, J.-H.3
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88
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84986437005
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Mohamadi, F.; Richards, N.; Guida, W. C.; Liskamp, R.; Lipton, M.; Caufield, D.; Chang, T.; Hendrickson, T.; Still, W. J. Comput. Chem. 1990, 11, 440.
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Mohamadi, F.1
Richards, N.2
Guida, W.C.3
Liskamp, R.4
Lipton, M.5
Caufield, D.6
Chang, T.7
Hendrickson, T.8
Still, W.9
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89
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33846572898
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2 value for the fit is 0.17. Pro Fit, version 5.6.4, trial version; QuantumSoft: Uetikon am See, Switzerland
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2 value for the fit is 0.17. Pro Fit, version 5.6.4, trial version; QuantumSoft: Uetikon am See, Switzerland: http://www.quansoft. com.
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