3,4-二(硝基呋咱基)氧化呋咱的晶体结构研究

摘要

在丙酮中培养出了3,4-二(硝基呋咱基)氧化呋咱(BNFF)的单晶.用单晶X射线衍射、元素分析、红外、质谱和13C核磁共振谱对其结构进行了表征.测试结果表明: BNFF晶体属正交晶系,空间群P212121.主要晶体学参数为: a=0.6794 (3) nm, b=1.0755 (5) nm, c=1.5137 (4) nm, V= 1.1060 (7) nm3, Mr=312.14,Z = 4, Dx=1.874 g·cm-3 , Dc=1.875 g·cm-3, F(000)=624, μ(MoKα)=0.176 mm-1, R1=0.0757, wR2=0.1206.BNFF分子中三个五员呋咱环分别处于3个不同的面中,在空间呈椅型结构,三环面扭曲,面间夹角为62.16 (0.29)°和25.67 (0.36)°%The single crystal of 3,4-bis (nitrofurazano) furoxan (BNFF) was obtained using acetone as solvent. Its molecular structure was characterized by elemental analysis, IR, MS, 13C NMR and single-crystal X-ray diffraction. The results indicate that BNFF crystal belongs to orthorhombic, space group P212121 with a=0.6794 (3) nm, b=1.0755 (5) nm, c=1.5137 (4) nm, V=1.1060 (7) nm3, Mr=312.14, Z=4, Dx=1.874 g·cm-3 ,Dc=1.875 g·cm-3, F(000)=624, μ(MoKα)=0.176 mm-1, R1=0.0757, wR2=0.1206. Three 5-membered furazan rings of BNFF molecule are planar and the dihedral angles between them are 62.16 (0.29)° and 25.67 (0.36)°