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Acta Cryst. (2004). E60, o1828-o1829 [ doi:10.1107/S1600536804022986 ]
2-(4-Chlorophenyl)-4,4-bis(methylsulfanyl)-1,3-butadiene-1,1-dicarbonitrile
C. L. Homrighausen and J. A. Krause Bauer
Online 25 September 2004
Key indicators
- Single-crystal X-ray study
- T = 296 K
- Mean
![[sigma]](http://journals.iucr.org/logos/entities/sigma_rmgif.gif)
(C-C) = 0.003 Å
- R factor = 0.043
- wR factor = 0.102
- Data-to-parameter ratio = 20.0
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT703_ALERT_1_A Torsion Calc 179.3(2), Rep 0.72(18), Dev.. 892.90 Sigma
CL1 -C1 -C2 -C3 1.555 1.555 1.555 1.555
PLAT703_ALERT_1_A Torsion Calc -2.8(4), Rep 2.7(3), Dev.. 13.75 Sigma
C2 -C3 -C4 -C5 1.555 1.555 1.555 1.555
PLAT703_ALERT_1_A Torsion Calc 177.1(2), Rep 2.9(2), Dev.. 871.00 Sigma
C2 -C3 -C4 -C7 1.555 1.555 1.555 1.555
PLAT703_ALERT_1_A Torsion Calc -178.9(2), Rep 1.1(2), Dev.. 900.00 Sigma
C7 -C4 -C5 -C6 1.555 1.555 1.555 1.555
PLAT703_ALERT_1_A Torsion Calc -2.1(4), Rep 2.1(4), Dev.. 10.50 Sigma
C2 -C1 -C6 -C5 1.555 1.555 1.555 1.555
PLAT703_ALERT_1_A Torsion Calc 179.0(2), Rep 1.03(18), Dev.. 889.85 Sigma
CL1 -C1 -C6 -C5 1.555 1.555 1.555 1.555
PLAT703_ALERT_1_A Torsion Calc -111.2(3), Rep 68.8(2), Dev.. 600.00 Sigma
C5 -C4 -C7 -C8 1.555 1.555 1.555 1.555
PLAT703_ALERT_1_A Torsion Calc -111.3(3), Rep 68.7(3), Dev.. 600.00 Sigma
C3 -C4 -C7 -C9 1.555 1.555 1.555 1.555
PLAT703_ALERT_1_A Torsion Calc -176.9(2), Rep 3.1(2), Dev.. 900.00 Sigma
C4 -C7 -C8 -C11 1.555 1.555 1.555 1.555
PLAT703_ALERT_1_A Torsion Calc -175.8(2), Rep 4.2(2), Dev.. 900.00 Sigma
C9 -C7 -C8 -C10 1.555 1.555 1.555 1.555
PLAT703_ALERT_1_A Torsion Calc -166.9(3), Rep 13.0(2), Dev.. 599.67 Sigma
C8 -C7 -C9 -C12 1.555 1.555 1.555 1.555
PLAT703_ALERT_1_A Torsion Calc 179.3(2), Rep 0.65(19), Dev.. 893.25 Sigma
C7 -C9 -C12 -S2 1.555 1.555 1.555 1.555
PLAT703_ALERT_1_A Torsion Calc 173.9(2), Rep 6.1(2), Dev.. 839.00 Sigma
C13 -S1 -C12 -C9 1.555 1.555 1.555 1.555
PLAT703_ALERT_1_A Torsion Calc -5.90(19), Rep 5.88(17), Dev.. 62.00 Sigma
C13 -S1 -C12 -S2 1.555 1.555 1.555 1.555
PLAT703_ALERT_1_A Torsion Calc -11.5(3), Rep 11.5(2), Dev.. 76.67 Sigma
C14 -S2 -C12 -C9 1.555 1.555 1.555 1.555
PLAT703_ALERT_1_A Torsion Calc 168.31(15), Rep 11.69(14), Dev.. 1044.13 Sigma
C14 -S2 -C12 -S1 1.555 1.555 1.555 1.555
Alert level B
PLAT703_ALERT_1_B Torsion Calc -0.5(4), Rep 0.4(4), Dev.. 2.25 Sigma
C7 -C9 -C12 -S1 1.555 1.555 1.555 1.555
Alert level C
PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C8 - C10 ... 1.43 Ang.
PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C8 - C11 ... 1.43 Ang.
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 21
C7 -C8 -C10 -N1 53.00 9.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 22
C7 -C8 -C11 -N2 13.00 7.00 1.555 1.555 1.555 1.555
16 ALERT level A = In general: serious problem
1 ALERT level B = Potentially serious problem
4 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
17 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
2 ALERT type 2 Indicator that the structure model may be wrong or deficient
0 ALERT type 3 Indicator that the structure quality may be low
2 ALERT type 4 Improvement, methodology, query or suggestion
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