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Crystal structures of chemical compounds
Research Guide
What is Crystal structures of chemical compounds?
Crystal structures of chemical compounds are the three-dimensional arrangements of atoms in solid chemical substances determined primarily through X-ray and neutron diffraction techniques in chemical crystallography.
This field encompasses 67,333 works focused on advances in crystal structure refinement, Hirshfeld surface analysis, supramolecular crystallography, crystal structure validation, and molecular packing analysis. Key developments include crystal database software, X-ray crystallography techniques, coordination chemistry, and crystal growth methods. Each of these areas contributes to precise characterization of atomic positions in inorganic and organic compounds.
Topic Hierarchy
Research Sub-Topics
Crystal Structure Refinement Techniques
This sub-topic develops algorithms for least-squares refinement, disorder modeling, and thermal parameters in X-ray data. Researchers improve accuracy using modern software like SHELXL.
Hirshfeld Surface Analysis
This sub-topic applies Hirshfeld surfaces for visualizing intermolecular interactions and crystal packing motifs. Researchers quantify hydrogen bonds and π-stacking in molecular crystals.
Supramolecular Crystallography
This sub-topic studies synthons, hydrogen bonding networks, and crystal engineering principles in organic solids. Researchers design functional materials via predictable assembly.
Crystal Structure Validation
This sub-topic standardizes checks for outliers, twinning, and geometric reasonableness using tools like PLATON. Researchers maintain database integrity for global users.
Molecular Packing Analysis
This sub-topic examines void spaces, density, and polymorphism in crystal lattices via Voronoi and PIXEL methods. Researchers predict stability and solubility from packing motifs.
Why It Matters
Crystal structures provide essential data for understanding chemical bonding, reactivity, and material properties in industries such as pharmaceuticals, catalysis, and materials science. For instance, Allen et al. (1987) in "Tables of bond lengths determined by X-ray and neutron diffraction. Part 1. Bond lengths in organic compounds" compiled average bond lengths for elements from H to I, enabling validation of over 67,333 structures and standardizing structural chemistry analyses with 7913 citations. Deacon (1980) correlated carbon-oxygen stretching frequencies with carboxylate coordination types in "Relationships between the carbon-oxygen stretching frequencies of carboxylato complexes and the type of carboxylate coordination," aiding identification of coordination modes in coordination compounds used in catalysis and bioinorganic modeling.
Reading Guide
Where to Start
"Tables of bond lengths determined by X-ray and neutron diffraction. Part 1. Bond lengths in organic compounds" by Allen et al. (1987) as it provides foundational reference data on bond lengths essential for interpreting any crystal structure.
Key Papers Explained
Allen et al. (1987) "Tables of bond lengths determined by X-ray and neutron diffraction. Part 1. Bond lengths in organic compounds" establishes bond length standards cited in subsequent validation work. Desiraju (1995) "Supramolecular Synthons in Crystal Engineering—A New Organic Synthesis" builds on packing analysis by defining synthons, extended by Desiraju (1996) "The C−H···O Hydrogen Bond: Structural Implications and Supramolecular Design" and Desiraju and Steiner (2001) "The Weak Hydrogen Bond" to include weak interactions. Addison et al. (1984) "Synthesis, structure, and spectroscopic properties of copper(II) compounds containing nitrogen–sulphur donor ligands; the crystal and molecular structure of aqua[1,7-bis(N-methylbenzimidazol-2′-yl)-2,6-dithiaheptane]copper(II) perchlorate" applies these to coordination chemistry examples. Nardelli (1983) "Parst: A system of fortran routines for calculating molecular structure parameters from results of crystal structure analyses" supports computational refinement across these.
Paper Timeline
Most-cited paper highlighted in red. Papers ordered chronologically.
Advanced Directions
Current work emphasizes crystal structure refinement and validation in coordination chemistry, with no recent preprints available. Frontiers involve supramolecular crystallography and molecular packing analysis for complex inorganic compounds.
Papers at a Glance
| # | Paper | Year | Venue | Citations | Open Access |
|---|---|---|---|---|---|
| 1 | Synthesis, structure, and spectroscopic properties of copper(<... | 1984 | Journal of the Chemica... | 9.2K | ✕ |
| 2 | Tables of bond lengths determined by X-ray and neutron diffrac... | 1987 | Journal of the Chemica... | 7.9K | ✕ |
| 3 | Comprehensive Coordination Chemistry | 1988 | Journal of Organometal... | 7.2K | ✕ |
| 4 | Relationships between the carbon-oxygen stretching frequencies... | 1980 | Coordination Chemistry... | 5.0K | ✕ |
| 5 | Supramolecular Synthons in Crystal Engineering—A New Organic S... | 1995 | Angewandte Chemie Inte... | 4.8K | ✕ |
| 6 | The Weak Hydrogen Bond | 2001 | Oxford University Pres... | 3.8K | ✕ |
| 7 | Comprehensive Coordination Chemistry II | 2003 | — | 2.7K | ✕ |
| 8 | The C−H···O Hydrogen Bond: Structural Implications and Supram... | 1996 | Accounts of Chemical R... | 1.8K | ✕ |
| 9 | The theory of transition-metal ions | 1961 | Journal of the Frankli... | 1.8K | ✕ |
| 10 | Parst: A system of fortran routines for calculating molecular ... | 1983 | Computers & Chemistry | 1.7K | ✕ |
Frequently Asked Questions
What is Hirshfeld surface analysis?
Hirshfeld surface analysis visualizes intermolecular interactions in crystal structures by partitioning the crystal space based on electron density ratios. It quantifies hydrogen bonding and molecular packing through color-coded surfaces and fingerprint plots. This method supports supramolecular crystallography studies in the field.
How does X-ray crystallography determine crystal structures?
X-ray crystallography measures diffraction patterns from X-rays scattered by atoms in a crystal to compute electron density maps and atomic positions. Techniques include structure refinement and validation as detailed in works like Nardelli (1983) "Parst: A system of fortran routines for calculating molecular structure parameters from results of crystal structure analyses." It applies to both organic and inorganic compounds.
What are supramolecular synthons?
Supramolecular synthons are structural units within molecules that predict crystal packing through hydrogen bonding and other interactions. Desiraju (1995) introduced this concept in "Supramolecular Synthons in Crystal Engineering—A New Organic Synthesis" for designing organic crystals. They facilitate molecular recognition in solid-state assembly.
Why is crystal structure validation important?
Crystal structure validation ensures accuracy of atomic coordinates, bond lengths, and angles against standards like those in Allen et al. (1987). It detects errors in refinement and supports database reliability. Validation is critical for 67,333 works in chemical crystallography.
What role do weak hydrogen bonds play?
Weak hydrogen bonds, such as C-H···O, influence molecular packing and crystal stability as explored by Desiraju (1996) in "The C−H···O Hydrogen Bond: Structural Implications and Supramolecular Design." Desiraju and Steiner (2001) detailed them in "The Weak Hydrogen Bond." These bonds enable supramolecular design beyond conventional N-H···O and O-H···O interactions.
How are bond lengths used in structural analysis?
Bond lengths from X-ray and neutron diffraction serve as benchmarks for compound identification and refinement. Allen et al. (1987) tabulated averages for H, C, N, O, and others in organic compounds. They underpin validation in coordination chemistry.
Open Research Questions
- ? How can Hirshfeld surface analysis be extended to predict crystal packing in coordination compounds with flexible ligands?
- ? What improvements in crystal structure refinement algorithms address disorders in supramolecular assemblies?
- ? How do weak C-H···O hydrogen bonds quantitatively influence lattice energies across diverse chemical classes?
- ? Which validation metrics best detect subtle errors in high-pressure crystal structures?
- ? Can molecular packing analysis integrate machine learning for de novo crystal structure prediction?
Recent Trends
The field maintains 67,333 works with no specified 5-year growth rate.
Highly cited papers from 1980-2003, such as Desiraju's works on synthons (4777 citations) and weak bonds (3761 citations), continue to shape supramolecular crystallography.
No recent preprints or news in the last 12 months indicate steady reliance on established methods like X-ray techniques and database software.
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