Synthesis, Characterization and X-ray Crystal Structure of N,N’-Bis(4-nitrophenylcarbamothioyl)-isophthalamide﹒DMF
王海琴;陈乐;彭浩;贺红武
华中师范大学 化学学院
Synthesis, Characterization and X-ray Crystal Structure of N,N’-Bis(4-nitrophenylcarbamothioyl)-isophthalamide﹒DMF
WANG Hai-Qin;CHEN Le;PENG Hao;HE Hong-Wu
Key Laboratory of Pesticide and Chemical Biology, Ministry of Education and College of Chemistry, Central China Normal University
摘要 A new crystal of N,N’-bis(4-nitrophenylcarbamothioyl)isophthalamide DMF solvate has been prepared at room temperature and characterized by elemental analysis and IR, MS, 1 H NMR spectra and X-ray single crystal determination. The complex crystallized in monoclinic,space group P21 /c with a ＝ 11.2093(12) , b ＝ 22.081(2) , c ＝ 13.9640(15) Å, β ＝ 112.128(2)°, V ＝ 3201.8(6) Å3 ,C28 H30 N8 O8 S2 , Mr = 670.72, Dc ＝ 1.391 Mg/m3 , Z ＝ 4, m = 0.228 mm -1
R = 0.0483 and wR = 0.1411 (I > 2s (I )). The molecular packing in the crystal is the result of N－H…O hydrogen bonding.
关键词 ：
X-ray crystallography ,
acylthiourea ,
isophthaloyl
Abstract ：A new crystal of N,N′ -bis(4-nitrophenylcarbamothioyl)isophthalamide DMF solvate has been prepared at room temperature and characterized by elemental analysis and IR, MS, 1 H NMR spectra and X-ray single-crystal determination. The complex crystallizes in monoclinic, space group P 21 /c with a = 11.2093(12), b = 22.081(2), c = 13.9640(15) Å, b = 112.128(2)°, V = 3201.8(6) Å3 , C28 H30 N8 O8 S2 , Mr = 670.72, Dc = 1.391 Mg/m3 , Z = 4, m = 0.228 mm -1 , F (000) = 1400, the final R = 0.0483 and wR = 0.1411 (I > 2 s (I )). The molecular packing in the crystal is the result of N – H ··· O hydrogen bonding.
Key words ：
X-ray crystallography
acylthiourea
isophthaloyl
收稿日期: 2011-04-06
通讯作者:
彭浩
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