Research Article
Crystal Structure of L-Histidinium 2-Nitrobenzoate
Table 1
The crystal data, structure solution, and refinement parameters for (I).
| Empirical formula | C13H14N4O6 | Formula weight | 322.28 | Temperature | 294 (2) K | Crystal system, space group | Monoclinic, P21 | Unit cell dimensions | a = 5.147 (3) Å; b = 7.228 (5) Å c = 18.887 (1) Å; β = 92.72 (1)° | Volume | 701.8 (8) Å3 | Z, calculated density | 2, 1.525 kg/m3 | Absorption coefficient | 0.123 mm−1 | F(000) | 336 | Crystal size | 0.24 × 0.25 × 0.26 mm3 | Theta range | 2.16° to 24.99° | Limiting indices | | Reflections collected/unique | 6680/1347 (int) = 0.0176 | Completeness to θ = 25° | 99.9% | Data/restraints/parameters | 1347/6/228 | Goodness-of-fit on F 2 | 1.068 | Final R indices I > 2σ (I) | , | R indices (all data) | , | Largest diff. peak and hole | 0.166 and −0.141 e·Å−3 |
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