| Compound | NF-1 | NF-2 | NF-3 | 1 |
| Empirical formula | C8H6N4O5 | C8H6N4O5 | C8H6N4O5 | C8H6N4O5 |
| Crystal system | Monoclinic | Triclinic | Monoclinic | Monoclinic |
| Space group | P 21/c | P-1 | P 21/c | P 21/c |
| a/Å | 7.845 (1) | 6.774 (1) | 7.840 (5) | 7.849 (3) |
| b/Å | 6.462 (3) | 7.795 (1) | 6.486 (1) | 6.500 (3) |
| c/Å | 18.920 (4) | 9.803 (2) | 18.911 (6) | 20.057 (7) |
| α/˚ | 90.00 | 106.68 (1) | 90.00 | 90.00 |
| β/˚ | 93.18 (2) | 104.09 (2) | 93.17 (3) | 109.68 (1) |
| γ/˚ | 90.00 | 92.29 (1) | 90.00 | 90.00 |
| Volume/Å3 | 957.7 (5) | 477.560 | 960.2 (7) | 963.5 (7) |
| Z | 4 | 2 | 4 | 4 |
| Dc/Mg∙m−3 | 1.652 | 1.656 | 1.648 | 1.642 |
| CSD ref. code | LABJON | LABJON01 | LABJON02 | This study |