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- W1997243445 abstract "C7HsC12N3S2, Mr=266.17, triclinic, P), a=6-028(1), b=9-985(2), c=10.157 (3) /~, ct= 117.33 (2), fl= 106.73(2), y=90.31(1) °, V= 513-3(4)/~3, Z=2, D x=1.72gcm -3, 2(MoK~t)= 0.71073 A, /1 = 9.85 cm -1, F(000) = 268, T= 293 K, R = 0.032 for 1547 unique observed reflections. The SNCNS portion of the ring is planar within 0-060 (2)/~ and the third N is displaced 0.336 (2) A from this plane on the side opposite the S-bonded C1 atoms. The S-N distances range from 1.581 (1) to 1.615 (2)/~ and the N-C distances are 1.327 (2) and 1.344 (2) ./k. Experimental. Compound prepared by the reaction of chlorine gas with PhCNsS 3 obtained from the reaction of PhC(NSiMe3) with SaNaC1 a. Crystals obtained from a 50:50 mixture of dichloromethane and hexanes. Air-sensitive parallelpiped data crystal 0.20 × 0.50 × 0.46 mm sealed in a glass capillary. Density not measured. Intensities measured with an Enraf-Nonius CAD-4 diffractometer using 09-20 scans of 4 to 16 ° min -~ in 0. Unit cell determined from least-squares analysis of angle data for 20 reflections with 22 < 20 < 40 °. Analytical absorption correction based on crystal shape varied from 0.67 to 1-00. Data collected to sin0/2 of 0-59/~-~, -7<h<7, -ll_<k<ll, 0 < l <_ 12. Four standard reflections (244, 444, 325, 335) varied +2%; linear-drift correction applied. 1907 reflections measured, 1796 unique (Ri, t =0.01), 247 reflections with I < 3o(1) considered unobserved. Two reflections (101, 131) which saturated the counter with their high intensities were omitted. Solved by direct methods using MULTANll/82 (Main, Fiske, Hull, Lessinger, Germain, Declercq & Woolfson, 1982) and Fourier methods. Full-matrix least squares minimized ~.wAF 2. H atoms refined isotropically, other atoms anisotropically for a total of 147 variables. R -- 0.032, wR=0.043, S= 1.64, where non-Poisson w-2= a(I) + 0.0016F 2. Final (Zl/tT)max < 0.03, dPmax----- 0.36(2) and APmin=--0.35 (2)e/~ -3 on final dif- ference map. Atomic scattering factors and anomalous- dispersion corrections from International Tables for X-ray Crystallography (1974) and programs used those" @default.
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- W1997243445 date "1985-12-15" @default.
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- W1997243445 title "Structure of 1,3-dichloro-5-phenyl-1λ4,3λ4,2,4,6-dithiatriazine" @default.
- W1997243445 doi "https://doi.org/10.1107/s0108270185009660" @default.
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