Ander18a/Boron-Complexes_SCXRD-dataset

Boron Complexes – Single-Crystal X-ray Diffraction Dataset

Dataset Summary

Boron-Complexes_SCXRD-dataset contains high-quality crystallographic data derived from single-crystal X-ray diffraction (SCXRD) analyses of a series of boron-based complexes. The dataset is organized into multiple files, each corresponding to an individual compound and including its refined crystallographic information in standard CIF format, along with associated structural and experimental parameters.

This dataset was developed to support research in coordination chemistry and photophysical properties. In particular, the reported boron-based complexes exhibit blue emission, and the dataset provides structural insights relevant to understanding structure–property relationships in luminescent materials.

All crystal structures included in this dataset have been experimentally determined and deposited in the Cambridge Crystallographic Data Centre (CCDC), and are provided here to facilitate open-access dissemination, reproducibility, and data-driven research in materials chemistry and crystallography.

Data Description

• CIF files for each compound
• Crystallographic parameters (unit cell, space group)
• Structure refinement indicators (R1, wR2, GOF)

Data Source

All crystal structures have been experimentally determined and deposited at the Cambridge Crystallographic Data Centre (CCDC) under deposition numbers 2287116–2287120. The CIF files provided here correspond to the structures reported in the associated publication.

Related Publication

The crystallographic data included in this dataset are associated with the following publication:

Anderson Alvarez-Quesada, José E. Báez, J. Oscar C. Jiménez-Halla, Gabriel Ramos-Ortiz, Gerardo González-García, Difluoroboron Complexes Based on Benzimidazole–Phenolates as Blue Emitters, Inorganic Chemistry, 2024, 63, 15, 6649–6659, DOI: 10.1021/acs.inorgchem.3c04504

Experimental Details

Full experimental procedures, crystallographic refinement details, and discussion of the structures are available in the associated publication.

Applications

This dataset can be used for:

• Crystallographic analysis
• Structure–property relationship studies
• Materials chemistry research

Citation

If you use this dataset in your research, please cite both the dataset and the associated publication:

@Article{AlvarezQuesada2024,
    AUTHOR = {Alvarez-Quesada, Anderson and Báez, José E. and Jiménez-Halla, J. Oscar C. and Ramos-Ortiz, Gabriel and González-García, Gerardo},
    TITLE = {Difluoroboron Complexes Based on Benzimidazole-Phenolates as Blue Emitters},
    JOURNAL = {Inorganic Chemistry},
    VOLUME = {63},
    YEAR = {2024},
    NUMBER = {15},
    PAGES = {6649--6659},
    DOI = {10.1021/acs.inorgchem.3c04504}
}