Name AB1 AB2
Empirical formula C11H10Br2N2 C11H8 Br2N4O4
Formula weight 330.03 420.02
Temperature (K) 297(2) 296(2)
Crystal system monoclinic triclinic
Space group C2/c P-1
Unit cell dimensions a (Å) b (Å) c (Å) \(\alpha\)(⁰) β (⁰) \[\gamma(0)\] 16.0133(18) 7.4213(12) 19.871(3) 90 93.484(12) 90 8.4425(7) 9.9723(8) 10.2733(14) 64.960(10) 66.421(10) 82.487(7)
Volume/(Å3) 2357.1(6) 717.43(15)
Z 8 2
Dcalc (g/cm-3) 1.860 1.9442
Absorption coefficient (mm-1) 6.846 5.670
F (000) 1280.0 407.1
Crystal size (mm) 0.267 × 0.121 × 0.059 0.357 × 0.211 × 0.129
h ranges -13→18 -10→9
k range -8→8 -12→12
l range -23→21 -10→12
Reflections collected/unique 3705/2079 4241/2700
Data / restrains / parameters 2079/0/137 2700/0/191
Goodness of fit on F2 0.962 1.061
Final R indices [I > 2σ(I)]
R1 = 0.0576 wR2 = 0.1058 R1 = 0.0496 wR2 = 0.0774
R indices (all data)
R1 = 0.1459 wR2 = 0.1375 R1 = 0.0931 wR2 = 0.0938
Largest difference peak and hole (e Å-3) 0.47/-0.50 0.74/-0.85