organic compounds
The molecular structure determination of the title compound, CH2N4O, by X-ray crystallography reveals that it is 1H-tetrazol-5(4H)-one, not 5-hydroxytetrazole which had been generally accepted; 1H-tetrazol-5(4H)-one is the keto form with C2v symmetry. Ab initio calculations at the MP2/6-31 G* level also indicate that 1H-tetrazol-5(4H)-one is the most stable tautomer.
Supporting information
Crystallographic Information File (CIF) | |
Structure factor file (CIF format) |
CCDC reference: 130296