4-羟基苯甲酸.docVIP

4-羟基苯甲酸晶体的结构表征 孙玉希 化工12级3班全体成员 Abstract：合成4-羟基苯甲酸晶体，用X-射线 单晶衍射试验方法测定了4-羟基苯甲酸的晶体结构， 晶体结构为无色单斜晶体 ， 晶胞参数 Z = 4 Mr = 156.13 Dx = 1.403 Mg m-3 Monoclinic, P21/n Mo K? radiation（0.71073） a = 6.7213 (7) ? Cell parameters from 997 reflections b = 6.4299 (7) ? ? = 2.4–23.6° c = 17.2150 (19) ? ? = 0.12 mm-1 ? = 96.690 (2)° T = 295 (2) K V = 738.92 (14) ?3 Block, colorless 结构由直接法解出 ? and ? scans Rint = 0.03 Absorption correction: multi-scan (based on symmetry-related measurements) ?max = 26.5° Tmin = 0.986, Tmax = 0.999 h = -8 ? 8 5738 measured reflections k = -8 ? 8 1527 independent reflections l = -20 ? 21 物质之间通过氢键形成，并用X射线衍射，核磁共振氢谱和碳谱进行了表征 zaiyao摘要 KeywordsFacifitateComKK：4-羟基苯甲酸 X射线衍射 核磁共振氢谱和碳谱 结构表征 Itroduction：随着社会的发展，有机化合物具有更加广阔的应用空间和发展前景，但有机分子的结构复杂，将有机分子的结构表征出来也是一项技术性问题，因此以4-羟基苯甲酸为例练习有机晶体的晶体学信息的分析与表达实验材料及方法 Experimente:通过挑选合适的晶体，用X射线表征晶体结构，得到4-羟基苯甲酸的CIF全部内容如下： Crystal data(晶体数据) C7H6O3.H2O Z = 4 Mr = 156.13 Dx = 1.403 Mg m-3 Monoclinic, P21/n Mo K? radiation（0.71073） a = 6.7213 (7) ? Cell parameters from 997 reflections b = 6.4299 (7) ? ? = 2.4–23.6° c = 17.2150 (19) ? ? = 0.12 mm-1 ? = 96.690 (2)° T = 295 (2) K V = 738.92 (14) ?3 Block, colorless 由a=b=7≠c,?=96°,所以该晶系为无色棱柱型晶系，u≠0,该分子为弱极性分子 该晶胞由4个结构单元构成 Data collection 1068 reflections with I 2?(I) Rint = 0.03 ?max = 26.5° h = -8 ? 8 k = -8 ? 8 l = -20 ? 21 Refinement Refinement on F2 Mixture of independent and constrained H-atom refinement R[F2 2?(F2)] = 0.046 Calculated weights w = 1/[?2(Fo2) + (0.0434P)2 + 0.1663P] where P = (Fo2 + 2Fc2)/3 wR(F2) = 0.118 (?/?)max 0.0001 S = 1.06 ??max = 0.18e ?-1 1527 reflections ??min = -0.20 e ?-1 110 parameters Extinction correction: none Direct FacifitateCprComputer programs Data collection: SMART(Bruker, 2002). Cell refinement: SAINTPLUS(Bruker, 2002). Data reduction: SAINTPLUS. Program(s) used to solve structure: SHELXS-97 (Sheldrick, 1990). Program(s) used to refine structure: SHELXL-97 (Sheldrick, 1997). Molec