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Syntheses and Crystal Structures of Bis-[oxo-bis(p-ferrocenylbenzoxy di-n-propyltin)](I) and Bis[oxo-bis(β-ferrocenoylpropionyloxy di-n-propyltin )](II)

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Chinese Journal of Structural Chemistry 2003年第6期22卷 647-652页

作者： peng Bin SUN Li-Juan CHANG Wei-Xing XIE Qing-Lan② (National Key Laboratory of Elemento-Organic Chemistry, Nankai University, Tianjin 300071, China) National Key Laboratory of Elemento-Organic Chemistry Nankai University

Bis-[oxo-bis(p-ferrocenylbenzoxy di-n-propyltin)] I and bis-[oxo-bis(-ferrocenoyl- propionyloxy di-n-propyltin)] II were synthesized and their crystal structures have been determined by X-ray diffraction analysis. The compound I2C6H6 ([(FcC6H4COOSnPr2)2O]22C6H6 or C92H108Fe4O10Sn42C6H6, Mr = 2384.16) is of triclinic, space group P?with a = 12.826(4), b = 13.099(5), c = 17.539(5) ? = 78.229(5), ?= 71.852(5), = 62.746(5)? V = 2483(1) ?, Z = 1, Dc = 1.490 g/cm3, = 0.71073 ? (mok? =1.611 mm-1 and F(000) = 1128. The structure was refined to R = 0.0491 and wR = 0.1053 for 4690 unique reflections with I > 2(I). The compound IIC6H6 ([(FcCOCH2CH2COOSnPr2)2O]2C6H6 or C80H108Fe4O14Sn4C6H6, Mr = 2115.93) is of triclinic, space group P?with a = 11.260(4), b = 14.126(5), c = 15.961(6) ? = 91.400(6), = 110.654(6), = 104.931(6), V = 2277(1) 3, Z = 1, Dc = 1.510 g/cm3, = 0.71073 ? (mok? = 1.750 mm-1 and F(000) = 1046. The structure was refined to R = 0.0466 and wR = 0.1138 for 5061 unique reflections with I > 2(I). The two compounds have the similar structures: both are dimers containing centrosymmetric Sn2O2 cores. But there are some differences in the ligating modes between the carboxylate groups and the Sn atoms.

关键词： ferrocenecarboxylate diorganotin dimers X-ray diffraction

Molecular and Crystal Structure of 1,3,5-Tris(benzimidazol- 1-ylmethyl)-2,4,6-Trimethylbenzene

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Chinese Journal of Structural Chemistry 2001年第4期20卷 262-265页

作者： CAI Yue-peng KANG Bei-Sheng SU Cheng-Yong ZHANG Hua-Xin YANG Xiao-Ping DENG Liang-Rong XU An-Wu ZHOU Zhong-Yuan CHAN Albert S.C School of Chemistry and Chemical Engineering Zhongshan UniversityGuangzhou 510275China Department of Applied Biology&Chemical Technology The Hong Kong Polytechnic UniversityHung HomKowloonHong Kong SAR State Key Laboratory of Organomeallic Chemistry Shanghai Institute of Organic ChemistryChinese Academy of ScienceShanghai 200032China

The compound 1,3,5-tris(benzimidazol-1-ylmethyl)-2,4,6-trimethylbenzene, crystallizes in the monoclinic system, space group P21/c, with a = 17.571(4), b = 10.860(2), c = 14.126(3) ?; ( = 92.89(3)(, V = 2692(1) ?3, Dc = 1.260 g/cm3, Z = 4, C33H30N6, Mr = 510.63, ((mok() = 0.077mm-1, F (000) = 1080. The structure was refined to R = 0.0592, wR = 0.1379 for 1492 (I(2((I)) reflections. The title molecule has cis, trans, trans-conformation about the central phenyl ring. The screw-related molecules are connected by hydrogen bonds C-H(((N (x, -0.5-y, 0.5+z) and form the infinite helical chains. The polar molecular chains are antiparallelly stacked through edge-to-face C-H…πinteractions.

关键词： 1,3,5-tris(benzimidazol-1-ylmethyl)-2,4,6-trimethylbenzene synthesis hydrogen bonding C-H…π interaction crystal structure

Synthesis and Structure of 4-Nitrobenzaldehyde Thiosemicarbazone

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Chinese Journal of Structural Chemistry 1996年第4期15卷 307-310页

作者： Tian Yu-peng Duan Chun-Ying Lu Zhong-Lin You Xiao-Zeng(Coordination Chemistry Institute, State Key Laboratory of Coordinatton Chemistry,Nanjing Univuersity, Centre for Advanced Studies in Science and Technology of Microstructure, Hanjing, 210093) Luo B State Key Lab. of Coord. Chemistry Nanjing University Ctr. Adv. Studs. Sci. Technol. M. Nanjing 210093 Analysis and Testing Center Wuhan University Wuhan 430072

Nitrobenzaldehyde thiosemicarbazone (C_8H_8N_4O_2S) has been prepared by the condensation of 4-nitrobenzaldehyde with thiosemicarbazide. This compound crystallized in monoclinic space group P2_1/c with the unit cell parameters : a =4. 560(2), b=24. 900(4), c=8. 950(2) A, β=98. 37(2)°, V=1005. 2 A￣3, Z=4,D_c = 1. 482 g/cm￣3, λ= 0. 71073 A, μ(mokα)=0. 293 mm￣(-1) , final R= 0.044 for 1568 observed reflections. Analvsis of molecular structure reveals that the molecule is in trans-configuration. The molecular packing is governed by N-H...S and O... H-N hydrogen bonding interactions.

关键词： molecular structure thiosemicarbazone 4-nitrobenzaldehyde thiosemicarhazone

4-甲基苯甲酸乙酯中的C-H…O氢键自组装(英文)

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中山大学学报（自然科学版） 2007年第3期46卷 51-54页

作者：张秀莲彭爱云广东教育学院化学系广东广州510310 中山大学化学与化学工程学院广东广州510275

4-甲基苯甲酸乙酯由4-甲基苯甲酸在热的乙醇溶液中酯化获得,在室温下缓慢蒸发溶剂得到晶体。用元素分析、IR、X射线单晶衍射分析进行了结构表征。结构分析表明,晶体属单斜晶系,P21/c空间群,a=1.179 8(1)nm,b=1.3209(1)nm,c=1.160 0(1)nm... 详细信息

4-甲基苯甲酸乙酯由4-甲基苯甲酸在热的乙醇溶液中酯化获得,在室温下缓慢蒸发溶剂得到晶体。用元素分析、IR、X射线单晶衍射分析进行了结构表征。结构分析表明,晶体属单斜晶系,P21/c空间群,a=1.179 8(1)nm,b=1.3209(1)nm,c=1.160 0(1)nm,β=107.706(2)°,V=1.721 9(3)nm3,Z=8,ρ=1.267 g/cm3,C10H12O2,Mr=164.20,F(000)=704,μ(mokα)=0.87 nm-1,R=0.084 1和wR=0.2789。总衍射点8 557个,独立衍射点3 027个,可观察点1 902个,满足I>2σ(I)。通过甲基与相邻分子的羰基之间的C-H…O氢键将4-甲基苯甲酸乙酯分子沿b轴方向组装成一维Z字超分子链。

关键词：自组装 C—H…0 氢键 4-甲基苯甲酸乙酯

镧系四元混合阴离子配合物[Pr(CH_3CH_2COO)_2(NO_3)(phen)_2]合成和晶体结构

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无机化学学报 1999年第3期15卷 319-323页

作者：朱龙观俞庆森谢学鹏浙江大学化学系

在含水溶剂、酸性环境中合成了镧系四元混合阴离子配合物［Ｐｒ（ＣＨ３ＣＨ２ＣＯＯ）２（ＮＯ３）（ｐｈｅｎ）］２并解析了其晶体结构，三斜，空间群Ｐ１，ａ＝０．９６５０（２）ｎｍ，ｂ＝１．２９４９（４）ｎｍ，ｃ＝０．８９９... 详细信息

在含水溶剂、酸性环境中合成了镧系四元混合阴离子配合物［Ｐｒ（ＣＨ３ＣＨ２ＣＯＯ）２（ＮＯ３）（ｐｈｅｎ）］２并解析了其晶体结构，三斜，空间群Ｐ１，ａ＝０．９６５０（２）ｎｍ，ｂ＝１．２９４９（４）ｎｍ，ｃ＝０．８９９４（２）ｎｍ，α＝９５．３７（３）°，β＝１１１．０５（２）°，γ＝１０２．８７（２）°，Ｖ＝１．００３７（５）ｎｍ３，Ｄｃ＝１．７５８ｇ·ｃｍ－３，Ｚ＝１，Ｆ（０００）＝５２８，μ（ＭｏＫα）＝２４．６４ｃｍ－１，Ｒ＝０．０２４，ＲＷ＝０．０３４。四个丙酸根呈二种配位方式，Ｐｒ３＋为九配位。

关键词：混合阴离子镨晶体结构配合物四元镧系

新型三联吡啶铜配合物的晶体结构及DNA切割活性(英文)

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无机化学学报 2009年第4期25卷 589-595页

作者：姜琴施鹏飞朱阳光肖楠王大奇淮海工学院化工系连云港222005 南京大学配位化学国家重点实验室南京210093 聊城大学化学化工学院聊城252059

本文合成了新型三联吡啶铜配合物[Cu(ttpy)(acetone)Cl].(NO3)(H2O)3(ttpy=4′-p-tolyl-2,2′:6,2″-terpyridine),通过元素分析和X-射线单晶衍射进行结构表征。该配合物属三斜晶系,空间群为P1,晶胞参数为a=0.8476(3)nm,b=1.2650(5)nm,c=1.4227(5)nm,α=111.017(7)°,β=92.174(7)°,γ=90.562(7)°,V=1.4225(9)nm3,Z=2,Dc=1.309Mg.m-3,μ(mokα)=9.00cm-1,F(000)=578,R1=0.0633,wR=0.1414。在配合物中,中心铜原子的配位环境为变形四方锥,并通过分子内和分子间的C-H…Cl和C-H…O氢键作用形成三维梯状结构。凝胶电泳结果表明,在pH=7.4,温度37°,以抗坏血酸为还原剂的条件下,该配合物对超螺旋pUC19DNA表现出一定的切割活性。紫外-可见光谱结果显示,该配合物与四种核苷的反应活性顺序为:5′-GMP>5′-AMP>5′-TMP≈5′-CMP。

关键词：三联吡啶铜配合物晶体结构 DNA切割

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N-取代苯甲酰胺衍生物的合成和结构表征

天津工业大学学报 2012年第5期31卷 59-64页

作者：贾润红彭菊花姜波屠树江江苏师范大学化学化工学院江苏徐州221116 连云港师范高等专科学校江苏连云港222006

标题化合物C19H18N2O4是由(4Z)-4-((苯并[d][1,3]-6-二氧杂环戊烯基)亚甲基)-2-苯基恶唑-5(4H)-酮、N,N-二甲基甲酰胺在胍催化下水相中加热反应制得.结构通过单晶X射线衍射法测定,其晶体属单斜晶系,空间群P21/n,a=1.250(2)nm,b=2.054(3)... 详细信息

标题化合物C19H18N2O4是由(4Z)-4-((苯并[d][1,3]-6-二氧杂环戊烯基)亚甲基)-2-苯基恶唑-5(4H)-酮、N,N-二甲基甲酰胺在胍催化下水相中加热反应制得.结构通过单晶X射线衍射法测定,其晶体属单斜晶系,空间群P21/n,a=1.250(2)nm,b=2.054(3)nm,c=1.359(3)nm,α=γ=90°,β=96.057(3)°,V=3.469(1)nm3,相对分子质量Mr=338.35,晶胞密度Dc=1.296 g/cm3,Z=8,λ=0.071 073 nm,吸收系数μ(mokα)=0.092mm-1,F(000)=1 424,最终偏离因子R=0.055 6,wR=0.110 5.分析了晶体中各平面间的二面角,并分析分子通过形成N-H…O氢键而堆积,相邻分子中的C21-C26苯环存在π-π堆积作用.

关键词：胍催化苯甲酰胺类晶体结构

Crystal Structure of [Cu(C_(21)H_(25)N_2O_4) (H_2O)_2]·NO_3·2H_2O

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Chinese Journal of Structural Chemistry 1995年第4期14卷 250-254页

作者： Wu Jie-Ying Xie Fu-Xin Tian Yu-peng Chen Yao Ni Shi-Sheng Du Shao-Wu Wu Xin-Tao (Department of Chemistry. Fuyang Normal College, Anhui. 236032, Department of Chemistry . Anhui Uniuersijy ,Hefei. Anhui, 230039, Coordination Chemistry Institute. State

The title compound biaquo (1.12-diaza-3, 4 : 9 . 10-dibenzos-5, 8-dioxacyclopentadecane-N-acetate) copper nitrate dihydrate. [Cu (C21H25O4N2) ( H2O)2].NO3·2H2O, Mr= 567. 05 . has been prepared. It crystallizes in the monoclinic system. space group P21/a with a 12. 302(4) - b 13. 244(4), c= 15. 774(6)A . g=98. 59', V 2541 (l)\, Z 4. A(mokα) = 0. 71069 A . D. l. 48 gcm-3. The structure was solved by direct methods with the final R 0. 060, R. 0. 081 for 3305observed reflections (I> 3a (I) ). The copper atom is surrounded by two nitrogen atoms and one oxygen atom from the carboxyl of the ligand and two oxygen atoms of coordinated water in a distorted square pyramidal arrangement. However, the two'ether oxygen atoms of the macrocyclic ligand are uncoordinated.

关键词： oxygen-nitrogen donor macrocycle copper complex,N-functionalized

铜(Ⅱ)配合物[Cu(pydc)(H_2 O)_2]_2合成、结构和量子化学的研究

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计算机与应用化学 2008年第3期25卷 319-322页

作者：邝代治冯泳兰张复兴王剑秋彭运林衡阳师范学院化学与材料科学系湖南衡阳421008

合成标题配合物[Cu(pydc)(H_2O)_2]_2(pydc=吡啶-2,6-二甲根),经元素分析、IR和X-射线衍射表征,该配合物晶体属三斜晶系,空间群P1,晶胞参数:a=0.47166(11)nm,b=0.8973(2)nm,c=1.0337(2)nm,α=81.120(3)°,β=85.755(3)°,γ=83.352(3)°,V=0.42865(17)nm^3,Z=1,D_c=2.051 g/cm^3,μ(mokα)=25.57 mm^(-1),F(000)=266,and R_1=0.0250,wR_2 =0.0631[对Ⅰ>2σ(Ⅰ)的衍射]和R_1=0.0313,wR_2=0.0651(对所有的衍射)。共收集数据2350个,其中独立衍射点1498个,可观察衍射[Ⅰ>2σ(Ⅰ)]点1311个用于结构精修。中心Cu原子与配基原子形成变形四棱锥,分子间通过氢键作用形成三维网络结构。利用量子化学G98W程序,在Lan12dz基组研究配合物的稳定性、前沿分子轨道组成及能量。

关键词：铜配合物合成晶体结构量子化学