Email this article The Structure of 2-Methylphenylcyanamide in the Solid State
- Authors: Kinzhalov M.A.1, Novikov A.S.1, Khoroshilova O.V.1, Bokach N.A.1
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Affiliations:
- Saint Petersburg State University
- Issue: Vol 59, No 6 (2018)
- Pages: 1302-1307
- Section: Article
- URL: https://journals.rcsi.science/0022-4766/article/view/162017
- DOI: https://doi.org/10.1134/S0022476618060082
- ID: 162017
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Abstract
The structure of 2-methylphenylcyanamide NCNH(C6H4Me-2) is established in the solid state using single crystal X-ray diffraction data. The contribution of various intermolecular contacts to the crystal packing is studied using the Hirshfeld surface analysis and quantum chemical calculations within the density functional (DFT) M06-2X/6-311++G(d,p) level of theory.
About the authors
M. A. Kinzhalov
Saint Petersburg State University
Email: n.bokach@spbu.ru
Russian Federation, Saint Petersburg
A. S. Novikov
Saint Petersburg State University
Email: n.bokach@spbu.ru
Russian Federation, Saint Petersburg
O. V. Khoroshilova
Saint Petersburg State University
Email: n.bokach@spbu.ru
Russian Federation, Saint Petersburg
N. A. Bokach
Saint Petersburg State University
Author for correspondence.
Email: n.bokach@spbu.ru
Russian Federation, Saint Petersburg
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