Table 3.
X-ray crystal Data, data collection parameters, and refinement parameters for 3 and 5.
| Trithiocyanate (3) | Arsenic Trithiol (5) | |
|---|---|---|
| CCDC # | 1413544 | 1413545 |
| Formula | C9H11N3S3 | C6H11AsS3 |
| F.W. | 257.39 | 254.27 |
| Crystal System | Orthorhombic | Monoclinic |
| Space Group | P n a 21 | P 21/c |
| a (Å) | 17.766(5) | 11.153(3) |
| b (Å) | 9.957(3) | 11.486(3) |
| c (Å) | 6.913(2) | 7.2810(2) |
| α (°) | 90.00 | 90.00 |
| β (°) | 90.00 | 100.610(3) |
| γ (°) | 90.00 | 90.00 |
| V (Å3) | 1222.8(6) | 916.8(4) |
| Z | 4.00 | 6.00 |
| rcalc, g/cm3 | 1.40 | 1.86 |
| T, K | 173(2) | 173(2) |
| μ, mm−1 | 0.58 | 4.10 |
| λ source (Å) | 0.71 | 0.71 |
| R(F) | 0.02 | 0.02 |
| Rw(F)2 | 0.06 | 0.05 |
| GoF | 1.07 | 1.03 |
R = (Σ||FO| - |FC||/Σ|FO||). RW = [Σϖ(|FO2| - |FC2|)2/Σϖ(|FO2|2]1/2.