| X—ray Study on the Ring—substituted Phthalocyanines：Crystal Structure of Metal Free,1,4,8,11,15,18,22,25—Octa—butyloxyphthalocyanine |
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| 作者姓名： | WANG Jun-Dong HUANG Jin-LingCAI Jin-Wan CHEN Nai-Sheng |
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| 作者单位： | Department of Chemistry，Fuzhou University，and State Key Laboratory of Structural Chemistry，Fuzhou 350002，China |
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| 基金项目： | Support to this work was provided by Science Foundation of Fujian province，the Test Foundation of Universities of Fujian province |
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| 摘 要： | <正>The crystal structure of 1,4,8,11,15,18,22,25-octa-butyloxyphthalocyanine was determined by X-ray diffraction methods. The crystal is of triclinic, space group P 1 with a = 14.0780(3), b = 14.3480(4), c = 17.0090(2) A, α = 72.156(2), β = 86.193(2), r= 73.655(2)°, C64H82N8O8, Mr = 1091.38, Z = 2, V = 3137.5(1) A3, Dc= 1.155 g/cm3, F(000) = 1172, μ(MoKα) = 0.077 mm-1, the final R = 0.0787 and wR = 0.2240 for 5795 observed reflections with I ≥ 2σ(I). The steric congestion between the neighboring butyloxy groups distorts the core of phthalocyanine into a saddle shape conformation. In the crystal lattice, molecules overlap to each other with π-π interaction but the extent of overlap is different along the three axial directions.
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| 关 键 词： | 酞菁 染料 晶体结构 X射线分析 |
X-ray Study on the Ring-substituted Phthalocyanines: Crystal Structure of Metal Free 1,4,8,11,15,18,22,25-Octa-butyloxyphthalocyanine |
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| WANG Jun-Dong,HUANG Jin-LingCAI Jin-Wan,CHEN Nai-Sheng.X-ray Study on the Ring-substituted Phthalocyanines: Crystal Structure of Metal Free 1,4,8,11,15,18,22,25-Octa-butyloxyphthalocyanine[J].Chinese Journal of Structural Chemistry,2002,21(6):617-620. |
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| Authors: | WANG Jun-dong HUANG Jin-ling CAI Jin-Wan CHEN Nai-sheng |
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| Abstract: | The crystal structure of 1,4,8,11,15,18,22,25-octa-butyloxyphthalocyanine was determined by X-ray diffraction methods. The crystal is of triclinic, space group P ī with a = 14.0780(3), b = 14.3480(4), c = 17.0090(2)(A), α = 72.156(2), β = 86.193(2), ( = 73.655(2)o, C64H82N8O8, Mr = 1091.38, Z = 2, V = 3137.5(1) (A)3, Dc = 1.155 g/cm3, F(000) = 1172, μ(MoKα) = 0.077 mm-1, the final R = 0.0787 and wR = 0.2240 for 5795 observed reflections with I ≥ 2σ(I). The steric congestion between the neighboring butyloxy groups distorts the core of phthalocyanine into a saddle shape conformation. In the crystal lattice, molecules overlap to each other with (-( interaction but the extent of overlap is different along the three axial directions. |
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| Keywords: | phthalocyanine crystal structure |
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