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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,028 datasets
A 2026 study by Agnieszka Prus provides crystal structure and ionic conductivity data for perhalogenated lithium closo-dodecaborate salts (Li2B12X12, X = F, Cl, Br, I). The dataset includes structural data determined by X-ray diffraction across a wide temperature range, thermal analysis, and spectroscopic characterization. Ionic conductivity values reach up to 0.12 S cm–1 for Li2B12Cl12 at approximately 870 K.
Agnieszka Prus published crystal structure and ionic conductivity data for perhalogenated lithium closo-dodecaborate salts on June 4, 2026. The dataset includes results for Li2B12X12 compounds (X = F, Cl, Br, I) characterized by X-ray diffraction, thermal analysis, and spectroscopy over a wide temperature range. It contains measured ionic conductivity values, such as 0.12 S cm–1 for Li2B12Cl12 at ≈870 K.
Li2B12Cl12 exhibits a high ionic conductivity of 0.12 S cm–1 at approximately 870 K. This dataset contains Crystallographic Information Files (CIF) for perhalogenated lithium closo-dodecaborate salts, published by Agnieszka Prus on figshare in June 2026. The data supports research into solid electrolytes for advanced battery systems.
Lithium closo-dodecaborate salts Li2B12X12 (X = F, Cl, Br, I) were isolated and characterized over a wide temperature range. Agnieszka Prus published this dataset on figshare in June 2026, containing Crystallographic Information Files (CIF) for these solid electrolyte materials. The data includes ionic conductivity values up to 0.12 S cm–1 for Li2B12Cl12 at approximately 870 K.
Crystallographic Information Files (CIF) for four perhalogenated lithium closo-dodecaborate salts. The dataset includes structures determined by X-ray diffraction over a wide temperature range for Li2B12X12 (X = F, Cl, Br, I). Author Agnieszka Prus published the data on figshare in June 2026.
Department of Social Services provides a machine-readable file containing DSS payments by 2024 Local Government Area (LGA). The data includes privacy protections where cells are rounded to the nearest 5, and zero cells are actual zeros. This dataset is intended for use in National Map and was last updated on 2026-05-15.
2.4 MB of data from a screening approach for pharmaceutical crystallization processes. The dataset, authored by Phoebe Eccles and last updated in June 2026, describes a workflow using high-throughput experimentation and modeling to estimate impurity rejection and crystallization yield across solvents and antisolvents for three industrially relevant compounds.
This repository contains DFT-optimized molecular geometries for heteroaromatic arenes and derived arynes. It includes 7,880 validated DFT-optimized arene outputs and 8,420 validated aryne outputs, totaling over 15,000 structures. The data was produced by Graham Haug using the Hetarynes_Pipeline workflow and was last updated in May 2026.
20,000 voltammograms from automated electrochemical experiments screening a steroid-binding aptamer against progesterone and 40 diverse interferent molecules. The dataset was generated by Emily Carroll and published on figshare in May 2026. It was used to investigate how molecular hydrophobicity influences aptamer cross-reactivity.
29 labdane diterpenoids, including eight previously unreported compounds, were isolated from the whole plant of Andrographis paniculata. The dataset includes structural characterization data from NMR, HRESIMS, IR, UV, quantum chemical calculations, and X-ray crystallographic analysis. Anti-Tomato spotted wilt virus (TSWV) assays identified compound 9 with an EC50 of 100.7 μg/mL, stronger than the positive control ningnanmycin.
A phytochemical study of Andrographis paniculata identified 29 labdane diterpenoids, including eight previously unreported compounds. The dataset likely contains structural data and anti-Tomato spotted wilt virus (TSWV) bioassay results for these compounds. It was authored by Jiang-Hu Wang and last updated on June 3, 2026.
29 labdane diterpenoids, including eight previously unreported compounds, were isolated from the whole plant of Andrographis paniculata. The dataset includes structural characterization data from NMR, HRESIMS, IR, UV, quantum chemical calculations, and X-ray crystallographic analysis. Anti-Tomato spotted wilt virus (TSWV) assays identified compound 9 with an EC50 of 100.7 μg/mL, stronger than the positive control ningnanmycin.
A phytochemical analysis of Andrographis paniculata identified 29 labdane diterpenoids, including eight previously unreported compounds. The dataset, authored by Jiang-Hu Wang and last updated in June 2026, includes structural data from NMR, HRESIMS, and X-ray crystallography. It reports anti-Tomato Spotted Wilt Virus (TSWV) activity, with one compound showing stronger protective activity than the positive control.
A phytochemical study of Andrographis paniculata identified 29 labdane diterpenoids, including eight novel compounds. The dataset includes structural characterization data from NMR, HRESIMS, IR, UV, and X-ray crystallography. Anti-TSWV bioassays identified compound 9 with an EC50 of 100.7 μg/mL, stronger than the positive control.
A synthesized pyrazolo[3,4-b]quinolinone-based fluorophore, DAPQ, was employed as a selective fluorescent chemosensor for nitroaromatic explosives. The probe demonstrated high selectivity for picric acid with a detection limit of 2 µM, and its mechanism was studied via NMR titration and DFT calculations. The dataset was authored by Remani Vasudev Sumesh and last updated on 2026-05-30.
A 2026 study by Alfi Raudatil Jannah presents proteomic data from postmortem human brain tissue. The dataset includes mass spectrometry results from 16 total subjects, with 4 each from Alzheimer's disease, corticobasal degeneration, progressive supranuclear palsy, and control groups. It was published on figshare under a CC-BY-4.0 license.
Mass spectrometry data from postmortem brain homogenates of 16 subjects, including Alzheimer's disease, corticobasal degeneration, progressive supranuclear palsy, and control cases. The dataset was created by Alfi Raudatil Jannah and last updated in May 2026. It includes 859 differentially expressed proteins and validation results from western blotting and immunohistochemistry.
Catalytic selectivity data for cobalt complexes under electrochemical and photochemical conditions. The dataset likely contains results from DFT calculations and microkinetic modeling, supporting a study on ligand electronic tuning. It was authored by Federico Droghetti and last updated on 2026-05-21.
Experimental data and likely computational results from a study on the catalytic homologation of carbon monoxide using a magnesium alkyl complex. The dataset, authored by Richard Y. Kong and last updated on June 3, 2026, is shared under a CC-BY-NC-4.0 license. It is a small dataset with a file size of 210.2 KB, containing files in the XYZ format.
A 2.0 MB dataset in XLSX format, uploaded by Huazhang Shu to figshare and last updated on 2026-05-29. It contains data related to the antiviral drug molnupiravir and its interaction with host enzymes. The description suggests the data underpins research on uridine cytidine kinases (UCK1 and UCK2) and their role in the drug's bioactivation and anti-SARS-CoV-2 efficacy.