Journal of Crystallography / 2014 / Article / Tab 1

Research Article

Crystal and Molecular Structure of 1,1-Bis(methylthio)-5-(4-chlorophenyl)-1,4-pentadien-3-one

Table 1

Crystal data and structure solution details.

CCDC number963549
Empirical formulaC13 H13 ClOS2
Formula weight557.51
Wavelength1.5418 Å
Crystal system, space groupMonoclinic, C2/
Unit cell dimensions (3)  , (3)  , (2)  Å, ,
(1)°,
Volume2772.1(6)
, calculated density4, 1.336 Mg/m3
Absorption coefficient5.096 mm−1
(000)1184
Crystal size
Theta range for data collection3.65 to 67.93°
Index ranges−30 ≤ ≤ 28, 0 ≤ ≤ 9, 0 ≤ ≤ 16
Reflections collected/unique2517/2065
Goodness-of-fit on 1.059
Final indices [ > 2 sigma( )] ,  
indices [all data] ,
Largest difference peak and hole 0.386 and −0.387 e·