Etter Revised: Graph-Set Analysis for Supramolecular Patterns in Molecular Crystals

A modification to Etter's graph-set notation for hydrogen-bond patterns in molecular crystals is proposed to enable the classification of supramolecular patterns based on any type of non-covalent interaction (such as hydrogen, halogen, chalcogen, pnictogen, and tetrel bonding). It is recommended that the modified notation be applied to supramolecular patterns based on interactions other than hydrogen bonds, while retaining the original notation for patterns based solely on hydrogen bonds.

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Publication Details

Journal
UCL Discovery (University College London)
Published
2025-11-28
Primary Topic
Crystallography and molecular interactions
Type
article
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article

Etter Revised: Graph-Set Analysis for Supramolecular Patterns in Molecular Crystals

Dejan-Krešimir Buč̌ar
UCL Discovery (University College London)
Crystallography and molecular interactions
article

Etter Revised: Graph-Set Analysis for Supramolecular Patterns in Molecular Crystals

Dejan-Krešimir Buč̌ar
article en

Abstract

A modification to Etter's graph-set notation for hydrogen-bond patterns in molecular crystals is proposed to enable the classification of supramolecular patterns based on any type of non-covalent interaction (such as hydrogen, halogen, chalcogen, pnictogen, and tetrel bonding). It is recommended that the modified notation be applied to supramolecular patterns based on interactions other than hydrogen bonds, while retaining the original notation for patterns based solely on hydrogen bonds.

UCL Discovery (University College London)
Openalex Percentile: Top 26%
Crystallography and molecular interactions
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Etter Revised: Graph-Set Analysis for Supramolecular Patterns in Molecular Crystals — Dejan-Krešimir Buč̌ar · UCL Discovery (University College London) (2025) | TGRS Research Map | TGRS