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 |