(Last updated June 2026)
Figure . The molecular diagram of 1-benzyl-1H-tetrazole.
| REFCODE | ZECWOV |
|---|---|
| Formula | C8 H8 N4 |
| Common Name | 1-benzyl-1H-tetrazole |
| IUPAC Systematic Name | 1-benzyl-1H-tetrazole |
| Other Names | |
| CSD Refcodes | ZECWOV |
| Search Identifier | A |
| Scientist | Ogaga Uzoh |
| Date | 2012 |
| Publication | Spencer J, Patel H, Deadman JJ, Palmer RA, Male L, Coles SJ, Uzoh OG, Price SL 2012. CrystEngComm. 2012, 14, (20), 6441-6446. DOI: Open paper (10.1039/c2ce25940k) |
| Energy model | 2 |
| Study_ID | 30 |
| Programs | Study_ID=10, DMACRYS (2.0.8) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\BenzylTetrazole\\PCM |
| Potential Description | GDMA2.2(PCMdielectric3(PBE1PBE/6-31+G(d))) + FIT |
| Intramolecular Description | PBE1PBE/6-31+G(d) |
| Energy model | 1 |
| Study_ID | 10 |
| Programs | CrystalPredictor, CrystalOptimizer, DMACRYS (2.0.8) |
| Location on S Drive | \\CHEMISTRY_CPOSS\\BenzylTetrazole\\CrystOpt |
| Potential Description | CrystalOptimizer PBE1PBE/6-31G(d,p) intramolecular + GDMA2.2(PBE1PBE/6-31G(d,p)) DMA + FIT |
| Intramolecular Description | PBE0/6-31G(d,p) |
Figure . Crystal energy landscape of 1-benzyl-1H-tetrazole from previous work. Energy model A2.
Table . Crystallographic information for CSD entries for 1-benzyl-1H-tetrazole. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| ZECWOV | P21 | 1.0 | 7.6843 | 5.57940 | 9.4459 | 90.0 | 100.949 | 90.0 | 1.3378 | None |
Table . Experimental information for CSD entries for 1-benzyl-1H-tetrazole.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| ZECWOV | P21 | 4.47 | at 120 K | 2012 | 10.1039/c2ce25940k |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.