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5 -(2 - 甲基 - 5 - 硝基 - 苯基)- 1H - 四唑

5-(2-Methyl-5-nitro-phen-yl)-1H-tetra-zole.

作者信息

Dai Jing, Dai Wei

机构信息

Ordered Matter Science Research Center, College of Chemistry and Chemical Engineering, Southeast University, Nanjing 210096, People's Republic of China.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2008 Sep 17;64(Pt 10):o1944. doi: 10.1107/S1600536808029176.

DOI:10.1107/S1600536808029176
PMID:21201149
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2959255/
Abstract

In the title compound, C(8)H(7)N(5)O(2), the benzene ring makes a dihedral angle of 45.7 (2)° with the tetra-zole ring. In the crystal structure, the mol-ecules are linked into a chain running along the a axis by N-H⋯N hydrogen bonds, and the chains are linked through π-π inter-actions between the tetra-zole rings [centroid-centroid distance = 3.450 (2) Å].

摘要

在标题化合物C₈H₇N₅O₂中,苯环与四唑环形成的二面角为45.7(2)°。在晶体结构中,分子通过N—H⋯N氢键连接成沿a轴延伸的链,且这些链通过四唑环之间的π-π相互作用相连[质心-质心距离 = 3.450(2)Å]。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e20c/2959255/e51632de25d1/e-64-o1944-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e20c/2959255/af1d7e89abdf/e-64-o1944-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e20c/2959255/e51632de25d1/e-64-o1944-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e20c/2959255/af1d7e89abdf/e-64-o1944-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e20c/2959255/e51632de25d1/e-64-o1944-fig2.jpg

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A short history of SHELX.SHELX简史。
Acta Crystallogr A. 2008 Jan;64(Pt 1):112-22. doi: 10.1107/S0108767307043930. Epub 2007 Dec 21.
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Syntheses, crystal structures, and luminescent properties of three novel zinc coordination polymers with tetrazolyl ligands.三种含四唑基配体的新型锌配位聚合物的合成、晶体结构及发光性质
Inorg Chem. 2005 Jul 25;44(15):5278-85. doi: 10.1021/ic050354x.
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Novel, acentric metal-organic coordination polymers from hydrothermal reactions involving in situ ligand synthesis.通过涉及原位配体合成的水热反应制备的新型无中心金属有机配位聚合物。
Angew Chem Int Ed Engl. 2002 Oct 18;41(20):3800-3. doi: 10.1002/1521-3773(20021018)41:20<3800::AID-ANIE3800>3.0.CO;2-3.
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Preparation, characterization, X-ray crystal structure, and energetics of cesium 5-cyano-1,2,3,4-tetrazolate: Cs[NCCNNNN].
Inorg Chem. 2000 May 1;39(9):1840-8. doi: 10.1021/ic990828q.