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Updated: May 11, 2026

Navigating MARRVEL, a Web-Based Tool that Integrates Human Genomics and Model Organism Genetics Information
09:37

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Published on: August 15, 2019

The generalized invariom database (GID).

B Dittrich1, C B Hübschle, K Pröpper

  • 1Institut für Anorganische Chemie der Universität Göttingen, Tammannstr. 4, Göttingen D-37077, Germany. bdittri@gwdg.de

Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
|May 31, 2013
PubMed
Summary
This summary is machine-generated.

Invarioms, a new type of atomic scattering factor, provide more accurate molecular structures than the independent atom model (IAM). This advanced method enhances crystallographic refinements for organic molecules.

Keywords:
aspherical atomic scattering factorsgeneralized invariom databasescattering-factor assignment

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Area of Science:

  • Crystallography
  • Computational Chemistry
  • Materials Science

Background:

  • The independent atom model (IAM) is a standard in crystallographic structure refinement.
  • IAM has limitations in accurately representing electron density, impacting geometric precision.
  • Advanced scattering factors are needed for higher accuracy in molecular structure determination.

Purpose of the Study:

  • To introduce and expand the invariom database for improved crystallographic structure refinement.
  • To enable more accurate and precise determination of molecular geometries.
  • To provide a robust alternative to the IAM for organic molecules.

Main Methods:

  • Utilized single-crystal X-ray diffraction data with high resolution (sin θ/λ > 0.6 Å⁻¹).
  • Developed transferable pseudoatom parameters within the Hansen-Coppens multipole model.
  • Derived parameters from geometry optimizations of model compounds with IUPAC names.

Main Results:

  • The invariom database now exceeds 2750 entries, covering diverse organic chemical environments.
  • Scattering-factor notation modifications enhance usability and automated assignment, especially for hetero-aromatic systems.
  • Accurate invariom assignment reproduces molecular electron density, allowing direct derivation of molecular properties.

Conclusions:

  • Invarioms offer superior accuracy and precision in crystallographic structure refinement compared to IAM.
  • The expanded database and improved methods make invarioms suitable for replacing IAM in organic chemistry.
  • This advancement facilitates more reliable analysis of molecular properties from diffraction data.