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6
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85037498666
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1; orthorhombic (Z = 4), a = 12.118(1), b = 7.514(1), c= 18.799(2) Å. Selected lengths, angles, torsions: O1-N′5A = 2.797(3) Å, H-N5′A = 2.24(4) Å, O1-H-N5′A = 123(3)°, C2′-C1′-C3-C4 = 35.1°, C2-C1-O1-H = 27.1°
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1; orthorhombic (Z = 4), a = 12.118(1), b = 7.514(1), c= 18.799(2) Å. Selected lengths, angles, torsions: O1-N′5A = 2.797(3) Å, H-N5′A = 2.24(4) Å, O1-H-N5′A = 123(3)°, C2′-C1′-C3-C4 = 35.1°, C2-C1-O1-H = 27.1°.
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8
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85037492536
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Gaussian Inc.: Pittsburgh, PA
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Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A.; Gaussian Inc.: Pittsburgh, PA, 1998.
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Trucks, G.W.2
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Cheeseman, J.R.7
Keith, T.8
Petersson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
Cioslowski, J.16
Stefanov, B.B.17
Nanayakkara, A.18
Challacombe, M.19
Peng, C.Y.20
Ayala, P.Y.21
Chen, W.22
Wong, M.W.23
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Replogle, E.S.25
Gomperts, R.26
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Fox, D.J.28
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Defrees, D.J.30
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Stewart, J.P.32
Head-Gordon, M.33
Gonzalez, C.34
Pople, J.A.35
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51149219482
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a = Qρ, where A is hfc, ρ is π-spin density, and Q is the McConnell constant. See McConnell, H. M. J. Chem. Phys. 1956, 28, 1188 and Pople, J. A.; Beveridge, D. L. Approximate Molecular Orbital Theory; McGraw-Hill: New York, 1970, p 146 ff.
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a = Qρ, where A is hfc, ρ is π-spin density, and Q is the McConnell constant. See McConnell, H. M. J. Chem. Phys. 1956, 28, 1188 and Pople, J. A.; Beveridge, D. L. Approximate Molecular Orbital Theory; McGraw-Hill: New York, 1970, p 146 ff.
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(a) Lahti, P. M.; Esat, B.; Ferrer, J. R.; Liu, Y.; Marby, K. A.; Xie, C.; George, C.; Antorena, G.; Palacio, F. Mol. Cryst. Liq. Cryst. Sci. Technol., Sect. A 1999, 334, 285-294.
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Esat, B.2
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Antorena, G.8
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