Table 4.
Crystallographic Data for H4DOTMA • 2HCl • 3H2O
| empirical formula | C20 H44 Cl2 N4 O11 |
| formula weight | 587.49 |
| temperature (K) | 173(2) |
| wavelength (Å) | 0.71073 |
| crystal system | orthorhombic |
| space group | P212121 |
| a (Å) | 9.5934(7) |
| b (Å) | 15.8093(12) |
| c (Å) | 18.7282(14) |
| α | 90° |
| β | 90° |
| γ | 90° |
| volume (Å3) | 2840.4(4) |
| Z | 4 |
| density (calculated) (Mg/m3) | 1.374 |
| absorption coefficient (mm−1) | 0.289 |
| F(000) | 1256 |
| crystal color, morphology | colorless, block |
| crystal size (mm3) | 0.20 × 0.10 × 0.10 |
| θ range for data collection | 1.69 to 25.05° |
| index ranges | −11 ≤ h ≤ 11, −18 ≤ k ≤ 18, −22 ≤ l ≤ 22 |
| reflections collected | 24064 |
| independent reflections | 5022 [R(int) = 0.0545] |
| observed reflections | 4221 |
| completeness to θ = 25.05° | 99.9% |
| absorption correction | multiscan |
| max. and min transmission | 0.9717 and 0.9445 |
| refinement method | full-matrix least-squares on F2 |
| data/restraints/parameters | 5022/0/342 |
| goodness-of-fit on F2 | 1.011 |
| final R indices [I > 2σ(I)] | R1 = 0.0441, wR2 = 0.0976 |
| R indices (all data) | R1 = 0.0607, wR2 = 0.1085 |
| absolute structure parameter | −0.13(8) |
| largest diff. peak and hole | 0.872 and −0.476 e Å−3 |