| HIO3 phase | β-HIO3 |
| Crystal Color | colorless |
| Crystal Habit | block |
| Empirical formula | C7 H6 N2 O |
| Formula weight | 134.14 |
| Temperature | 100(2) K |
| Wavelength | 0.71073 A |
| Crystal system | Orthorombic |
| Space group | P212121 |
| Unit cell dimensions | a = 4.4117(8) Å, alpha = 90˚. |
| b = 6.9723(13) Å, beta = 90˚. | |
| c = 8.4458(16) Å, gamma = 90˚. | |
| Volume | 259.79(8) Å3 |
| Z | 4 |
| Calculated density | 4.498 Mg/m3 |
| Absorption coefficient | 12.053 mm−1 |
| F(000) | 312 |
| Crystal size | 0.360 × 0.350 × 0.150 mm |
| Theta range for data collection | 3.790˚ to 27.057˚. |
| Limiting indices | −5 ≤ h ≤ 5, −8 ≤ k ≤ 8, −10 ≤ l ≤ 10 |
| Reflections collected/unique | 2921/572 [R(int) = 0.0365] |
| Completeness to theta = 25.242˚ | 100.0% |
| Refinement method | Full-matrix least-squares on F2 |
| Data/restraints/parameters | 572/1/41 |
| Goodness-of-fit on F2 | 1.299 |
| Final R indices [I > 2sigma(I)] | R1 = 0.0244, wR2 = 0.0635 |
| R indices (all data) | R1 = 0.0244, wR2 = 0.0635 |
| Largest diff. peak and hole | 1.191 and −0.957 e.A−3 |
| Extinction coefficient | 0.030(3) |
| Absolute structure parameter | −0.02(3) |