| Empirical formula | C10H27Cl3CrN5O |
|
| Formula weight | 391.72 |
|
| Temperature | 115(2) K |
|
| Wavelength | 0.71073 Å |
|
| Crystal system | Orthorhombic |
|
| Space group | P 21 21 21 |
|
| Unit cell dimensions | a = 11.5077(2) Å | α = 90˚. |
| b = 11.5069(2) Å | β = 90˚. | |
| c = 12.9080(2) Å | δ = 90˚. | |
| Volume | 1709.25(5) Å 3 |
|
| Z | 4 |
|
| Density (calculated) | 1.522 Mg/m3 |
|
| Absorption coefficient | 1.141 mm−1 |
|
| F(000) | 820 |
|
| Crystal size | 0.45 × 0.30 × 0.25 mm3 |
|
| Theta range for data collection | 1.58 to 27.44˚. |
|
| Index ranges | −14 <= h <= 14, −14 <= k <= 14, −16 <= l <= 16 | |
| Reflections collected | 13,964 |
|
| Independent reflections | 3895 [R(int) = 0.0196] |
|
| Completeness to theta = 27.44∞ | 99.9% |
|
| Absorption correction | None |
|
| Refinement method | Full-matrix least-squares on F2 |
|
| Data/restraints/parameters | 3895/0/183 |
|
| Goodness-of-fit on F2 | 1.059 |
|
| Final R indices [I > 2sigma(I)] | R1 = 0.0185, wR2 = 0.0473 |
|
| R indices (all data) | R1 = 0.0195, wR2 = 0.0478 |
|
| Absolute structure parameter | 0.003(13) |
|
| Largest diff. peak and hole | 0.316 and −0.350 e. Å3 |
|