Table 2.
(a) | (b) | (c) | (d) | (e) | (f) | |
---|---|---|---|---|---|---|
Empirical formula | C16H28N6O2 | C18H32N6O2 | C16H34Cl2N6O12 | C18H38Cl2N6O12 | C16H30F12N6O2P2 | C16H34F12N6O4P2 |
Formula weight | 336.44 | 364.50 | 573.39 | 601.44 | 628.40 | 664.43 |
Temperature (K) | 150 | 298 | 150 | 150 | 150 | 150 |
space group | P -1 | P 21/c | P 21/c | P 21/c | P 21/n | P 21/c |
a (Å) | 6.6983 (6) | 13.5805 (3) | 13.7608 (5) | 14.4546 (3) | 7.7907 (3) | 13.4690 (4) |
b (Å) | 8.6859 (8) | 5.1482 (1) | 7.3316 (3) | 17.0531 (4) | 8.8430 (3) | 7.8954 (2) |
c (Å) | 8.7604 (9) | 14.2994 (3) | 13.3194 (7) | 11.0345 (2) | 18.2505 (8) | 13.6108 (4) |
α (°) | 109.119 (9) | 90 | 90 | 90 | 90 | 90 |
β (°) | 95.224 (8) | 104.627 (2) | 111.655 (5) | 97.932 (2) | 96.454 (4) | 112.191 (4) |
γ (°) | 109.872 (8) | 90 | 90 | 90 | 90 | 90 |
Volume (Å3) | 440.99 (8) | 967.34 (4) | 1248.94 (10) | 2693.93 (10) | 1249.37 (8) | 1340.20 (7) |
Z | 1 | 2 | 2 | 4 | 2 | 2 |
Independent reflections/R(int) | 1619/0.0454 | 1849/0.0271 | 2125/0.0837 | 4991/0.0693 | 6350/0.0333 | 2458/0.0895 |
μ (mm−1) | 0.704 (Cu-Kα) | 0.679 (Cu-Kα) | 2.983 (Cu-Kα) | 2.793 (Cu-Kα) | 0.292 (Mo-Kα) | 2.604 (Cu-Kα) |
R indices [I>2σ(I)] a | R1 = 0.0698 | R1 = 0.0416 | R1 = 0.0801 | R1 = 0.0599 | R1 = 0.0410 | R1 = 0.0548 |
wR2 = 0.1995 | wR2 = 0.1077 | wR2 = 0.2447 | wR2 = 0.1513 | wR2 = 0.1017 | wR2 = 0.0964 | |
R indices (all data) a | R1 = 0.1012 | R1 = 0.0504 | R1 = 0.1409 | R1 = 0.1006 | R1 = 0.0634 | R1 = 0.1162 |
wR2 = 0.2168 | wR2 = 0.1152 | wR2 = 0.3190 | wR2 = 0.1917 | wR2 = 0.1161 | wR2 = 0.1217 |
a R1 = Σ || Fo| − |Fc||/Σ |Fo|; wR2 = [ Σ w (Fo2 − Fc2) 2/Σ wF.