| empirical formula |
C12H14N2O7
|
| formula weight |
298.25 |
|
T (K) |
200(2) |
| wavelength (Å) |
0.710 73 |
| crystal system, space group |
monoclinic, P21
|
| unit cell dimensions
(Å, °) |
a = 12.8822(17) α = 90 |
| |
b = 9.5928(13) β = 103.587(2) |
| |
c = 22.444(3) γ = 90 |
| volume (Å3) |
2696.0(6) |
|
Z, Z′, calcd density (g/cm3) |
8, 4, 1.470 |
| absorption coefficient (mm–1) |
0.123 |
|
F(000) |
1248 |
| crystal size (mm) |
0.442 × 0.334 × 0.140 |
| θ
range for data collection |
1.626 to 27.736 deg. |
| limiting indices |
–16 ≤
h≤16, −12 ≤ k≤12,
−29 ≤ l≤29 |
| reflns collected/unique |
63686/12602 [R(int) = 0.0474] |
| completeness to θ
= 25.242(%) |
99.9 |
| absorption
correction |
semiempirical from equivalents |
| max and min transmission |
0.7456 and 0.7063 |
| refinement method |
full-matrix least-squares
on F2
|
| data/restraints/parameters |
12602/51/805 |
| goodness-of-fit on F2
|
1.011 |
| final R indices [I > 2σ(I)] |
R = 0.0437,
wR2 = 0.0906 |
|
R indices (all data) |
R = 0.0712,
wR2 = 0.1039 |
| absolute structure parameter |
–0.3(3) |
| largest diff peak and hole (e/Å3) |
0.286 and −0.192 |
