298
T. Mutai
data for 2-R: C 14 H 9 N 3 O, FW = 235.24, Monoclinic, P2 1 /n, a = 3.8196(10), b = 11.356(3),
c = 25.246(7) Å, β = 93.1961(11)°, V = 1093.3(5) Å 3 , Z = 4, d calcd = 1.429, T = 113(2) K,
8368 measured and 2479 independent reflections, R 1 = 0.0591, wR 2 = 0.1328, GOF = 0.929.
CCDC No.: 965205
91. Yanai, T., Tew, D.P., Handy, N.C.: A new hybrid exchange–correlation functional using the
Coulomb-attenuating method (CAM-B3LYP). Chem. Phys. Lett. 393, 51–57 (2004)
92. Dapprich, S., Komáromi, I., Byun, K.S., Morokuma, K., Frisch, M.J.: A new ONIOM implementation in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies
and electric field derivatives. J. Mol. Struct. THEOCHEM 461–462, 1–21 (1999)
93. Ishibashi, Y., Murakami, M., Araki, K., Mutai, T., Asahi, T.: Excited-state intramolecular
proton-transfer process of crystalline 6-Cyano-2-(2 -hydroxyphenyl)imidazo[1,2-a]pyridine,
as revealed by femtosecond pump-probe microspectroscopy. J. Phys. Chem. C 123, 11224–
11232 (2019)
T. Mutai
data for 2-R: C 14 H 9 N 3 O, FW = 235.24, Monoclinic, P2 1 /n, a = 3.8196(10), b = 11.356(3),
c = 25.246(7) Å, β = 93.1961(11)°, V = 1093.3(5) Å 3 , Z = 4, d calcd = 1.429, T = 113(2) K,
8368 measured and 2479 independent reflections, R 1 = 0.0591, wR 2 = 0.1328, GOF = 0.929.
CCDC No.: 965205
91. Yanai, T., Tew, D.P., Handy, N.C.: A new hybrid exchange–correlation functional using the
Coulomb-attenuating method (CAM-B3LYP). Chem. Phys. Lett. 393, 51–57 (2004)
92. Dapprich, S., Komáromi, I., Byun, K.S., Morokuma, K., Frisch, M.J.: A new ONIOM implementation in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies
and electric field derivatives. J. Mol. Struct. THEOCHEM 461–462, 1–21 (1999)
93. Ishibashi, Y., Murakami, M., Araki, K., Mutai, T., Asahi, T.: Excited-state intramolecular
proton-transfer process of crystalline 6-Cyano-2-(2 -hydroxyphenyl)imidazo[1,2-a]pyridine,
as revealed by femtosecond pump-probe microspectroscopy. J. Phys. Chem. C 123, 11224–
11232 (2019)