On the self-condensation of aminoguanidine leading to 1,1,4,10,10-pentaamino-2,3,5,6,8,9-hexaazadeca-1,3,5,7,9-pentaene (structure elucidation through X-ray powder diffraction) |
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| Authors: | Bruno Tasso Gerolamo Pirisino Federica Novelli Davide Garzon Roberta Fruttero Fabio Sparatore Valentina Colombo Angelo Sironi |
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| Institution: | 1. Dipartimento di Farmacia, Università degli Studi di Genova, v.le Benedetto XV 3, 16132 Genova, Italy;2. Dipartimento di Chimica e Farmacia, Università degli Studi di Sassari, v. Muroni 23/a, 07100 Sassari, Italy;3. Dipartimento di Scienze Farmaceutiche, Università degli Studi di Milano, v. Mangiagalli 25, 20133 Milano, Italy;4. Dipartimento di Scienza e Tecnologia del Farmaco, Università degli Studi di Torino, v. Pietro Giuria 9, 10125 Torino, Italy;5. Dipartimento di Chimica, Università degli Studi di Milano, v. Golgi 19, 20133 Milano, Italy |
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| Abstract: | Chemical and spectroscopic (UV; 1H, 13C, 15N NMR; HRMS) studies determined the structure of 1,1,4,10,10-pentaamino-2,3,5,6,8,9-hexaazadeca-1,3,5,7,9-pentaene for the red-violet compound, which was obtained by treating aminoguanidine hydrochloride with KOH. X-ray powder diffraction and lattice-constrained PBC-DFT optimization confirmed this structure and defined a linear all-trans configuration. |
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| Keywords: | Aminoguanidine X-ray powder diffraction (XRPD) Lattice-constrained PBC-DFT optimizations (Polyaza)polymethines |
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