CCDC No. |
2005362 |
Empirical formula |
C12H9BrO4
|
Formula weight |
218.20 |
Temperature |
296 K |
Wavelength |
1.54178 Å |
Crystal system, space group |
Monoclinic, P21/n
|
Unit cell dimensions |
a = 5.8503 (6) Å, b = 13,2759 (14) Å, c = 14.8674 (16) Å, α = 90o, β = 92.641 (3)o, γ = 90° |
Volume |
1047.1 (2) Å3
|
Z |
4 |
Density (calculated) |
1.711 Mg m −3
|
Absorption coefficient |
4.891 mm −1
|
F000
|
592 |
Crystal size |
0.30 × 0.27 × 0.23 mm |
Θ range for data collection |
5.96o to 65.36o
|
Index ranges |
−6 ≤ h ≤ 6, −15 ≤ k ≤ 15 |
|
−17 ≤ l ≤ 17 |
Reflections collected |
16788 |
Independent reflections |
1900 [Rint = 0.0566] |
Absorption correction |
multi-scan |
Refinement method |
Full matrix least-squares on F2
|
Data/restraints/parameters |
1900/0/155 |
Goodness-of-fit on F2
|
1.083 |
Final [I > 2σ(I)] |
R1 = 0.0457, wR2 = 0.1215 |
R indices (all data) |
R1 = 0.0459, wR2 = 0.1217 |
Largest diff. peak and hole |
0.644 and -0.810 e Å−3
|