Table 1 Crystal data and structure refinement for endosulfan sulfate
Empirical formula | C9H6Cl6O4S |
Formula weight | 422.92 |
Temperature (K) | 293(2) |
Wavelength (Å) | 0.71073 |
Crystal system | Triclinic |
Space group | \({\text{P}}\overline{1}\) |
Unit cell dimensions [a, b, c (Å), α, β, γ (°))] | a = 12.661(4), b = 13.966(5), c = 15.172(5), α = 66.465(14), β = 69.490(13), γ = 67.307(13) |
Volume (Å3) | 2207.2(13) |
Z | 2 |
Calculated density (Mg/m3) | 0.954 |
Absorption coefficient (mm−1) | 0.657 |
F (000) | 630 |
θ range for data collection (°) | 3.01 to 27.48 |
Limiting indices | − 14 ≤ h ≤ 16, − 18 ≤ k ≤ 18, − 19 ≤ l ≤ 19 |
Reflections collected/unique | 21,953/10,077 [R(int) = 0.0119] |
Completeness to θ = 27.48 (%) | 99.4 |
Refinement method | Full-matrix least-squares on F2 |
Data/restraints/parameters | 10,077/0/613 |
Goodness-of-fit on F2 | 1.117 |
Final R indices [I > 2σ(I)] | R1 = 0.0314, wR2 = 0.0952 |
R indices (all data) | R1 = 0.0359, wR2 = 0.0987 |
Largest diff. peak and hole (e Å3) | 0.688 and − 0.497 |