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Ionic Crystal Structures

Ionic Crystal Structures

Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
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Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...

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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.
CFT focuses on...

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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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Related Experiment Video

Updated: Mar 29, 2026

Crystallization of Membrane Proteins in Lipidic Mesophases

Crystallization of Membrane Proteins in Lipidic Mesophases

Published on: March 28, 2011

Crystal structure of fenclorim.

Eunjin Kwon¹, Jineun Kim¹, Gihaeng Kang¹

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

Acta Crystallographica. Section E, Crystallographic Communications

|November 24, 2015

Summary

The crystal structure of fenclorim (4,6-di-chloro-2-phenyl-pyrimidine) reveals a nearly planar arrangement of its rings. This herbicide safener forms a 3D network through hydrogen bonds and weak intermolecular interactions in the solid state.

Keywords:

C—Cl⋯π interactions crystal structure fenclorim herbicide hydrogen bonding pyrimidine π–π interactions

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Last Updated: Mar 29, 2026

Crystallization of Membrane Proteins in Lipidic Mesophases

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Published on: September 20, 2016

Area of Science:

Crystallography
Agricultural Chemistry

Background:

Fenclorim (4,6-di-chloro-2-phenyl-pyrimidine) is a commercially important herbicide safener.
Understanding the solid-state structure is crucial for optimizing chemical properties and applications.

Purpose of the Study:

To determine the crystal structure of 4,6-di-chloro-2-phenyl-pyrimidine.
To investigate the intermolecular interactions governing the solid-state packing of fenclorim.

Main Methods:

Single-crystal X-ray diffraction analysis was performed.
Analysis of bond lengths, bond angles, and intermolecular contacts.

Main Results:

The dihedral angle between the pyrimidine and phenyl rings is 9.45(10)°.
C-H⋯N hydrogen bonds form chains along the c-axis.
Weak intermolecular C-Cl⋯π and π-π interactions contribute to a 3D network.

Conclusions:

The crystal structure of fenclorim is characterized by a near-planar conformation and extensive intermolecular interactions.
These interactions dictate the formation of a stable three-dimensional supramolecular network in the solid state.