Compound | (C13H16N2)1.5HSO4 SO4·H1.5O |
Color/shape | Colorless/prismatic |
Formula weight | 511.06 g/mol |
Crystal system | monoclinic |
Space group | C2/c(15) |
Temperature, K | 293(2) |
Unit cell dimensions |
|
a = 17.7635(10) Å |
|
b = 9.3796(10) Å | β = 97.37(2) |
c = 27.5676(10) Å |
|
Cell volume, Å3 | 4555.2(6) |
Z | 8 |
Density (calculated), g/cm3 | 1.490 |
Absorption coefficient, mm−1 | 0.291 |
diffraction measurement device | Enraf-Nonius CAD4 |
Radiation, graphite monochr | MoKα (λ = 0.71073 Å) |
Max. crystal dimensions, mm | 0.15 × 0.2 × 0.3 |
θ range | 2 - 25.00 |
Range of h, k | −16 ≤ h ≤ 16, −2 ≤ k ≤ 9, 0 ≤ l ≤ 26 |
Number of independent ref. | 2108 |
Unique reflexions included: (I > 2σI) | 1807 |
Computer programs | SHELX-97 [9] |
Data reductions programs | Denzo [10] |
Refined parameters | 409 |
Goodness of fit on F2 | 1.00 |
R | 0.0472 |
Rw | 0.1265 |
Extinction coefficient | 0.0002(3) |
Δρmin./Δρmax. (e/Å3) | −0.480/0.311 |
Langest shift error max/min | 0.0002/0.000 |