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To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
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In the late 1800s, the revelation that light extended beyond visible wavelengths led to the discovery of X-rays by Wilhelm Roentgen. Recognized as high-energy electromagnetic radiation with short wavelengths, X-rays prompted exploration into their interaction with crystals. Max von Laue proposed in 1912 that the periodic arrangement of atoms, ions, or molecules in crystals would cause them to diffract X-rays, a hypothesis confirmed through experiments with copper sulfate and zinc sulfide...
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A crystal's internal structure is an orderly array of atoms, ions, or molecules, and the details of this array significantly influence the solid's properties. In a crystal, periodically repeating 'structural motifs' - which could be atoms, molecules, or groups thereof - create a 'space lattice.' This is essentially a three-dimensional, infinite array of points, each surrounded by its neighbors in an identical way, forming the basic structure of the crystal.A 'unit cell' is a theoretical...
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Crystal structure of pencycuron.

Gihaeng Kang1, Jineun Kim1, Eunjin Kwon1

  • 1Department of Chemistry and Research Institute of Natural Sciences, Gyeongsang, National University, Jinju 660-701, Republic of Korea.

Acta Crystallographica. Section E, Crystallographic Communications
|September 24, 2015
PubMed
Summary

This study details the crystal structure of a urea fungicide, 1-(4-chloro-benzyl)-1-cyclo-pentyl-3-phenyl-urea. It reveals the molecule

Keywords:
crystal structurefungicidehydrogen bondingpencycuronureaπ–π inter­actions

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Area of Science:

  • Crystallography and Chemical Structure Analysis
  • Agrochemical Research

Background:

  • Urea fungicides are crucial in agriculture for crop protection.
  • Understanding the molecular structure of fungicides informs their efficacy and design.

Purpose of the Study:

  • To elucidate the three-dimensional crystal structure of 1-(4-chloro-benzyl)-1-cyclo-pentyl-3-phenyl-urea.
  • To analyze the molecular conformation and intermolecular interactions of this urea fungicide.

Main Methods:

  • Single-crystal X-ray diffraction was employed to determine the crystal structure.
  • Analysis of bond lengths, bond angles, dihedral angles, and hydrogen bonding patterns.

Main Results:

  • The cyclopentyl ring adopts an envelope conformation.
  • Specific dihedral angles were measured between the rings (77.96° and 57.77°).
  • N-H⋯O hydrogen bonds form C(4) chains, and π-π interactions create 2D networks.

Conclusions:

  • The determined crystal structure provides detailed insights into the molecular geometry of the urea fungicide.
  • Intermolecular interactions, including hydrogen bonds and π-π stacking, dictate the solid-state packing.
  • Structural data can aid in the development of new fungicides with improved properties.