CAJ | 학술논문

本文通过单晶X-射线衍射法测定了EtEDTB(1.4C2H5OH(5H2O 1和H4EtEDTB(ClO4)4( C2H5OH 2的晶体结构.晶体学数据如下:1的分子式为C44.8H66.4N10O6.4, Mr = 847.48, 属三斜晶系, 空间群Pī, a = 11.489 (2), b = 11.866(3), c = 12.002(3) A, α = 97.47(2), β = 114.564(13), γ = 114.11(2)°, V = 1266.6(5) A3, Z = 1, Dc = 1.111 g/cm3, F(000) = 456, ((MoKα) = 0.076 mm-1.共收集衍射数据5207条, 其中独立衍射数据4323条(Rint = 0.0257), 1318条可观测衍射数据(I > 2σ(I))用于结构计算.结构由直接法解出, 并用全矩阵最小二乘法修正, 最终偏离因子R = 0.0706, Wr = 0.1802.分子具有对称中心, 4个苯并咪唑基团围绕中心呈螺旋桨状均匀排布.在1的晶体中, EtEDTB分子通过水和乙醇的氢键相连形成二维网状结构.2的分子式为C44H58Cl4N10O17, Mr = 1140.80, 属单斜晶系, 空间群C2/c, a = 24.260(5), b = 13.040(3), c = 17.680(4) A, β = 97.50(3)°, V = 5545.2(2) A3, Z = 4, Dc = 1.366 g/cm3, F(000) = 2384, ((MoKα) = 0.289 mm-1.共收集衍射数据12055条, 其中独立衍射数据6360条(Rint = 0.0408), 2875条可观测衍射数据(I > 2σ(I))用于结构计算.结构由直接法解出, 并用全矩阵最小二乘法修正, 最终偏离因子R = 0.0692, wR = 0.2098.[H4EtEDTB]4+离子具有C2对称性, 同一乙二胺N原子上连接的2个甲基苯并咪唑基团共平面.
본문통과단정X-사선연사법측정료EtEDTB(1.4C2H5OH(5H2O 1화H4EtEDTB(ClO4)4( C2H5OH 2적정체결구.정체학수거여하:1적분자식위C44.8H66.4N10O6.4, Mr = 847.48, 속삼사정계, 공간군Pī, a = 11.489 (2), b = 11.866(3), c = 12.002(3) A, α = 97.47(2), β = 114.564(13), γ = 114.11(2)°, V = 1266.6(5) A3, Z = 1, Dc = 1.111 g/cm3, F(000) = 456, ((MoKα) = 0.076 mm-1.공수집연사수거5207조, 기중독립연사수거4323조(Rint = 0.0257), 1318조가관측연사수거(I > 2σ(I))용우결구계산.결구유직접법해출, 병용전구진최소이승법수정, 최종편리인자R = 0.0706, Wr = 0.1802.분자구유대칭중심, 4개분병미서기단위요중심정라선장상균균배포.재1적정체중, EtEDTB분자통과수화을순적경건상련형성이유망상결구.2적분자식위C44H58Cl4N10O17, Mr = 1140.80, 속단사정계, 공간군C2/c, a = 24.260(5), b = 13.040(3), c = 17.680(4) A, β = 97.50(3)°, V = 5545.2(2) A3, Z = 4, Dc = 1.366 g/cm3, F(000) = 2384, ((MoKα) = 0.289 mm-1.공수집연사수거12055조, 기중독립연사수거6360조(Rint = 0.0408), 2875조가관측연사수거(I > 2σ(I))용우결구계산.결구유직접법해출, 병용전구진최소이승법수정, 최종편리인자R = 0.0692, wR = 0.2098.[H4EtEDTB]4+리자구유C2대칭성, 동일을이알N원자상련접적2개갑기분병미서기단공평면.