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25
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34547145289
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Spectroscopic data for 2: mp 293-294°C; MS (EI) m/z (rel intensity) 324 (M, 60, 246, M, C5H4N, 100, 168, M, 2(C5H4N, 14, 1H NMR (270 MHz, CDCl3) δ/ppm 8.61 (dd, J, 4.6, 1.6 Hz, 8H, 7.08 (dd, J, 4.6, 1.6 Hz, 8H, 13C NMR (67.8 MHz, CDCl3) δ/ppm 150.9, 150.0, 124.9, 63.6. Anal. Calcd for C 21H16N4: C, 77.76; H, 4.97; N, 17.27. Found: C, 77.39; H, 4.97; N, 17.17
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4: C, 77.76; H, 4.97; N, 17.27. Found: C, 77.39; H, 4.97; N, 17.17.
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26
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0000957702
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30
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34547225112
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-3, T = 200 K, of the 7980 reflections which were collected, 3661 were unique used in refinement. R1 = 0.044 (2418 data, I > 2σ(I)), wR2 = 0.122 (all data), GOF = 0.90.
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-3, T = 200 K, of the 7980 reflections which were collected, 3661 were unique used in refinement. R1 = 0.044 (2418 data, I > 2σ(I)), wR2 = 0.122 (all data), GOF = 0.90.
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31
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34547191198
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We obtained a single crystal of 1, which showed the higher crystal system (tetragonal) than that reported in ref 3 after we published it. This bond length is referred to the data of the tetragonal crystal of 1.
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We obtained a single crystal of 1, which showed the higher crystal system (tetragonal) than that reported in ref 3 after we published it. This bond length is referred to the data of the tetragonal crystal of 1.
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32
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0000773315
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Robbins, A.; Jeffrey, G. A.; Chesick, J. P.; Donohue, J.; Cotton, F. A.; Frenz, B. A.; Murillo, C. A. Acta Crystallogr. 1975, B31, 2395.
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Acta Crystallogr
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Robbins, A.1
Jeffrey, G.A.2
Chesick, J.P.3
Donohue, J.4
Cotton, F.A.5
Frenz, B.A.6
Murillo, C.A.7
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33
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34547235105
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-3, T = 200 K, of the 31 541 reflections which were collected, 7735 were unique used in refinement. R1 = 0.132 (7735 data, I > 2σ(I)), wR2 = 0.400 (all data), GOF = 1.08.
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-3, T = 200 K, of the 31 541 reflections which were collected, 7735 were unique used in refinement. R1 = 0.132 (7735 data, I > 2σ(I)), wR2 = 0.400 (all data), GOF = 1.08.
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