In the title compound C14H8N2S the dicyano-substituted aromatic ring as well

In the title compound C14H8N2S the dicyano-substituted aromatic ring as well as the phenyl band mounted on the central S atom adopt an angular V-shaped configuration. ?); data decrease: (Sheldrick 2008 ?); system(s) utilized CB 300919 to refine framework: (Sheldrick 2008 ?); molecular images: (Sheldrick 2008 ?); software program used to get ready materials for publication: 2000) photodynamic therapy real estate CB 300919 agents (LukCentyanets 1999) antimycotic materials and corrosion inhibitors (Zhang 2009). The name substance 4-phenylsulfanylphthalonitrile was ready based on the technique reported in the books. The dicyano substituted phenyl band as well as the CB 300919 aromatic band mounted on the sulfur atom can be planar as well as the angle concerning C4-S1-C9 (103.590) clearly indicate the angular orientation from the phenyl bands with regards to the sulfur atom with with this substance. Experimental For general framework and background info CB 300919 on phthalocyanines see: Zhang (2009); For the synthesis see: Rey = 236.28= 7.8515 (7) ?θ = 2.2-25.0°= 9.7739 (9) ?μ = 0.25 mm?1= 15.6248 (14) ?= 273 Kβ = 91.544 (2)°Block colorless= 1198.61 (19) ?30.31 × 0.25 × 0.21 mm= 4 View it in a separate window Data collection Bruker APEXII CCD diffractometer2102 independent reflectionsRadiation source: fine-focus sealed tube1818 reflections with > 2σ(= ?8→9= ?11→115758 measured reflections= ?14→18 View it in a separate window Refinement Refinement on = 1.04= 1/[σ2(= (and goodness of fit are based on are based on set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) CB 300919 etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F and R– factors based on ALL data will be even larger. View it in a separate window Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (?2) xyzUiso*/UeqS11.02062 (6)?0.13035 (5)0.20832 (4)0.0706 (2)N11.1713 (2)0.44401 (17)?0.06030 (11)0.0689 (5)N21.5357 (2)0.1851 (2)?0.00461 (12)0.0759 (5)C11.10678 (19)0.23614 (16)0.03502 (9)0.0428 (4)C21.23816 (19)0.14420 (16)0.05715 (10)0.0437 Rabbit Polyclonal to PIAS4. (4)C31.2075 (2)0.03475 (17)0.11030 (11)0.0496 (4)H31.2954?0.02530.12520.060*C41.0448 (2)0.01386 (16)0.14187 (11)0.0466 (4)C50.9148 (2)0.10349 (18)0.11842 (11)0.0508 (4)H50.80560.08900.13830.061*C60.9453 (2)0.21380 (17)0.06595 (11)0.0504 (4)H60.85710.27350.05120.061*C71.1412 (2)0.35200 (18)?0.01832 (11)0.0498 (4)C81.4050 (2)0.16575 (18)0.02351 (12)0.0539 (4)C90.8157 (2)?0.10711 (17)0.25164 (11)0.0493 (4)C100.7880 (3)?0.0083 CB 300919 (2)0.31328 (12)0.0629 (5)H100.87620.04910.33160.075*C110.6272 (3)0.0044 (2)0.34748 (13)0.0723 (6)H110.60750.07080.38870.087*C120.4977 (3)?0.0807 (2)0.32069 (14)0.0724 (6)H120.3900?0.07150.34340.087*C130.5263 (3)?0.1780 (2)0.26123 (15)0.0736 (6)H130.4380?0.23580.24370.088*C140.6849 (2)?0.1927 (2)0.22626 (12)0.0601 (5)H140.7032?0.26040.18570.072* View it in a separate window Atomic displacement parameters (?2) U11U22U33U12U13U23S10.0552 (3)0.0589 (3)0.0988 (4)0.0124 (2)0.0230 (3)0.0307 (3)N10.0704 (11)0.0639 (10)0.0736 (11)0.0084 (8)0.0214 (8)0.0192 (9)N20.0501 (10)0.0816 (12)0.0971 (13)0.0050 (8)0.0241 (9)0.0081 (10)C10.0433 (8)0.0425 (8)0.0428 (8)0.0005 (7)0.0046 (6)?0.0009 (7)C20.0387 (8)0.0459 (9)0.0470 (9)0.0015 (7)0.0079 (6)?0.0033 (7)C30.0418 (9)0.0483 (9)0.0590 (10)0.0091 (7)0.0062 (7)0.0042 (8)C40.0442 (9)0.0439 (9)0.0520 (9)0.0004 (7)0.0064 (7)0.0012 (7)C50.0373 (8)0.0530 (10)0.0623 (10)0.0005 (7)0.0082 (7)0.0071 (8)C60.0397 (8)0.0517 (9)0.0600 (10)0.0069 (7)0.0039 (7)0.0072 (8)C70.0458 (9)0.0522 (10)0.0519 (9)0.0062 (8)0.0100 (7)0.0016 (8)C80.0449 (9)0.0535 (10)0.0638 (11)0.0065 (8)0.0098 (8)0.0049 (8)C90.0517 (9)0.0456 (9)0.0510 (9)0.0027 (7)0.0070 (7)0.0115 (7)C100.0732 (12)0.0524 (10)0.0626 (11)?0.0007 (9)?0.0059 (9)0.0000 (9)C110.0989 (16)0.0647 (12)0.0539 (11)0.0253 (12)0.0141 (11)?0.0029 (9)C120.0647 (12)0.0775 (14)0.0762 (14)0.0134 (11)0.0239 (10)0.0126 (11)C130.0578 (11)0.0763 (14)0.0875 (15)?0.0109 (10)0.0137 (10)?0.0022 (12)C140.0647 (11)0.0573 (11)0.0588 (11)?0.0039 (9)0.0129 (9)?0.0059 (9) View it in a separate window Geometric parameters (? °).

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