Table 2. Crystallographic Information of the SGD Solvatesa.
| S-THF | S-DMSO | S-DMA | S-DMF | |
|---|---|---|---|---|
| chemical formula | C7H10N4O2S·C4H8O | C7H10N4O2S·C2H6OS | C7H10N4O2S·C4H9NO | C7H10N4O2S·C3H7NO |
| molar mass/g mol–1 | 286.35 | 292.38 | 301.37 | 287.35 |
| crystal system | orthorhombic | orthorhombic | orthorhombic | monoclinic |
| space group | P212121 | P212121 | P212121 | P21 |
| a/Å | 9.8324(<1) | 10.0367(<1) | 9.6441(1) | 7.0231 (<1) |
| b/Å | 11.1144(1) | 10.8651(1) | 10.5177(1) | 12.1415(2) |
| c/Å | 13.1626(1) | 13.2347(1) | 31.3681(3) | 8.2156(1) |
| α/° | 90 | 90 | 90 | 90 |
| β/° | 90 | 90 | 90 | 94.249(1) |
| γ/° | 90 | 90 | 90 | 90 |
| vol/Å3 | 1438.42(2) | 1443.24(2) | 3181.81(6) | 698.63(2) |
| Z | 4 | 4 | 8 | 2 |
| S-MeOH | S-tBuOH | S-ACO | |
|---|---|---|---|
| chemical formula | C7H10N4O2S·C4H9NO | C7H10N4O2S·C4H10O | 2(C7H10N4O2S)·C3H6O |
| molar mass/g mol–1 | 301.37 | 288.37 | 486.58 |
| crystal system | orthorhombic | monoclinic | orthorhombic |
| space group | Pbca | P21/c | Pbca |
| a/Å | 12.0197(2) | 17.7340(2) | 12.6609(1) |
| b/Å | 6.9858(1) | 6.8737(<1) | 18.7414(1) |
| c/Å | 27.2785(4) | 12.2851(1) | 19.2784(2) |
| α/° | 90 | 90 | 90 |
| β/° | 90 | 93.732(<1) | 90 |
| γ/° | 90 | 90 | 90 |
| vol/Å3 | 2290.50(6) | 1494.37(2) | 4574.46(7) |
| Z | 8 | 4 | 8 |
a
For more details, please refer to ESI, Tables S10 and S11.