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. 2019 Jul 16;75(Pt 8):1195–1198. doi: 10.1107/S2056989019009952

Table 2. Experimental details.

Crystal data
Chemical formula C18H10Br2S4
M r 514.32
Crystal system, space group Orthorhombic, A b m2
Temperature (K) 90
a, b, c (Å) 7.5981 (6), 37.411 (3), 6.1991 (5)
V3) 1762.1 (2)
Z 4
Radiation type Mo Kα
μ (mm−1) 5.07
Crystal size (mm) 0.17 × 0.11 × 0.05
 
Data collection
Diffractometer Bruker APEXII CCD
Absorption correction Multi-scan (SADABS; Bruker, 2016)
T min, T max 0.625, 0.747
No. of measured, independent and observed [I > 2σ(I)] reflections 34235, 1580, 1530
R int 0.066
(sin θ/λ)max−1) 0.594
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.017, 0.041, 1.09
No. of reflections 1580
No. of parameters 109
No. of restraints 1
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.29, −0.29
Absolute structure Flack x determined using 663 quotients [(I +)−(I )]/[(I +)+(I )] (Parsons et al., 2013)
Absolute structure parameter 0.014 (5)

Computer programs: APEX2 and SAINT (Bruker, 2016), SHELXT (Sheldrick, 2015a ), SHELXL2018 (Sheldrick, 2015b ) and OLEX2 (Dolomanov et al., 2009).