(Last updated March 2026)
Figure . The molecular diagram of Naphthyridinium fumarate.
| REFCODE | XATJOT |
|---|---|
| Formula | C8 H7 N2+ - C4 H3 O4- |
| Common Name | Naphthyridinium fumarate |
| IUPAC Systematic Name | Naphthyridinium fumarate |
| Other Names | Blind Test molecule XIX |
| CSD Refcodes | XATJOT |
| Search Identifier | A |
| Scientist | Sharmarke Mohamed |
| Date | 2010 |
| Publication | Bardwell DA, et al. 2011. Acta Crystallogr , Sect B 67, 535-551 DOI: Open paper (10.1107/S0108768111042868) |
| Energy model | 2 |
| Study_ID | 10 |
| Programs | Study_ID=20, CrystalOptimizer. DMACRYS (2.0.4) |
| Location on S Drive | CHEMISTRY_CPOSS\\BlindTest2010\\XATJOT\\XATJOT_CO |
| Potential Description | CrystalOptimizer + DMA + FIT with Coombes H(N) and Beyer H(O) parameters |
| Intramolecular Description | MP2/6-31G(d,p) |
| Energy model | 1 |
| Study_ID | 20 |
| Programs | Rigid CrystalPredictor, DMACRYS (2.0.4) |
| Location on S Drive | CHEMISTRY_CPOSS\\BlindTest2010\\XATJOT\\XATJOT |
| Potential Description | Crystal predictor + DMA + FIT with Coombes H(N) and Beyer H(O) parameters |
| Intramolecular Description | MP2/6-31G(d,p) |
Figure . Crystal energy landscape of Naphthyridinium fumarate from previous work.
Table . Crystallographic information for CSD entries for Naphthyridinium fumarate. Different polymorphs are coloured differently.
| REFCODE | space group | Z’ | a / Å | b / Å | c / Å | α / ° | β / ° | γ / ° | density / g cm-3 | Form |
|---|---|---|---|---|---|---|---|---|---|---|
| XATJOT | Pca21 | 1.0 | 23.501 | 3.7141 | 12.6535 | 90.0 | 90.0 | 90.0 | 1.4807 | None |
Table . Experimental information for CSD entries for Naphthyridinium fumarate.
| REFCODE | space group | R factor | T / K | Year | Comments |
|---|---|---|---|---|---|
| XATJOT | Pca21 | 3.15 | at 200 K | 2011 | None |
Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.