Crystallographic parameters of the cocrystals of phenazine.
| Parameters | 2(Phen)·12DHB | 2(Phen)·13DHB | 2.5(Phen)·123THB·2H2O | 2.5(Phen)·27DHN |
|---|---|---|---|---|
| Formula | C30H22N4O2 | C15H11N2O1 | C72H60N10O10 | C80H56N10O4 |
| CCDC no. | 1946193 | 1946194 | 1946196 | 1946195 |
| Mol. wt | 470.51 | 235.26 | 1225.30 | 1221.34 |
| Space group | P1̄ | C2/c | P1̄ | P21/c |
| a/Å | 7.403(3) | 14.2921(9) | 9.7943(10) | 9.382(6) |
| b/Å | 17.584(6) | 11.4224(7) | 12.0978(12) | 18.747(12) |
| c/Å | 18.374(6) | 14.4820(10) | 13.8839(14) | 17.729(11) |
| α/deg | 76.445(11) | 90 | 89.390(3) | 90 |
| β/deg | 79.816(12) | 102.490(6) | 78.850(3) | 97.799(7) |
| γ/deg | 79.751(12) | 90 | 72.021(3) | 90 |
| V/Å3 | 2265.1(14) | 2308.2(3) | 1533.1(3) | 3089(3) |
| Density/g cm−3 | 1.380 | 1.354 | 1.327 | 1.313 |
| Abs. coeff./mm−1 | 0.089 | 0.087 | 0.090 | 0.083 |
| F(000) | 984 | 984 | 642 | 1276 |
| Total no. of reflections | 7999 | 2036 | 5429 | 5457 |
| Reflections, I > 2σ(I) | 4744 | 1417 | 3512 | 2434 |
| Max. θ/degree | 25.047 | 25.042 | 25.048 | 25.048 |
| Ranges (h, k, l) | −8 ≤ h ≤ 8 | −11 ≤ h ≤ 16 | −11 ≤ h ≤ 11 | −11 ≤ h ≤ 11 |
| −20 ≤ k ≤ 20 | −13 ≤ k ≤ 9 | −14 ≤ k ≤ 14 | −22 ≤ k ≤ 22 | |
| −21 ≤ l ≤ 21 | −17 ≤ l ≤ 16 | −16 ≤ l ≤ 16 | −21 ≤ l ≤ 21 | |
| Complete to 2θ (%) | 99.9 | 100.0 | 99.9 | 99.6 |
| Data/restraints/parameters | 7999/0/653 | 2036/0/165 | 5429/2/429 | 5457/0/426 |
| GooF (F2) | 1.126 | 1.075 | 1.064 | 1.073 |
| R indices [I > 2σ(I)] | 0.0828 | 0.0503 | 0.0631 | 0.0596 |
| wR2 [I > 2σ(I)] | 0.2413 | 0.1201 | 0.1966 | 0.1247 |
| R indices (all data) | 0.1310 | 0.0732 | 0.0956 | 0.1491 |
| wR2 (all data) | 0.2413 | 0.1380 | 0.2352 | 0.1662 |