In the title compound, CHNO·HO, the two dioxolo rings are in envelope conformations, while the pyran ring is in a twisted-boat conformation. The pyradizine ring is oriented at dihedral angles of 9.23 (6) and 12.98 (9)° with respect to the pyridine rings, while the dihedral angle between the two pyridine rings is 13.45 (10)°. In the crystal, O-H⋯O, O-H⋯O and O-H⋯N hydrogen bonds link the mol-ecules into chains along [010]. In addition, weak C-H⋯O hydrogen bonds and a weak -H⋯π inter-action complete the three-dimensional structure. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (55.7%), H⋯C/C⋯H (14.6%), H⋯O/O⋯H (14.5%) and H⋯N/N⋯H (9.6%) inter-actions. Hydrogen-bonding and van der Waals inter-actions are the dominant inter-actions in the crystal packing. Electrochemical measurements are also reported.
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http://dx.doi.org/10.1107/S2056989019009848 | DOI Listing |
Sci Rep
January 2025
Department of Biology, College of Sciences and Arts Khulais, University of Jeddah, 21959, Jeddah, Saudi Arabia.
Crystal violet (Cry) is an essential textile dye belonging to the triphenylmethane group, that is widely used in the textile industry. It is also applied for paper printing and Gram staining. Previously, it was significant as a topical antiseptic due to its antibacterial, antifungal, and anthelmintic properties.
View Article and Find Full Text PDFNat Commun
January 2025
School of Information Science and Technology, Fudan University, Shanghai, China.
Accelerating the discovery of novel crystal materials by machine learning is crucial for advancing various technologies from clean energy to information processing. The machine-learning models for prediction of materials properties require embedding atomic information, while traditional methods have limited effectiveness in enhancing prediction accuracy. Here, we proposed an atomic embedding strategy called universal atomic embeddings (UAEs) for their broad applicability as atomic fingerprints, and generated the UAE tensors based on the proposed CrystalTransformer model.
View Article and Find Full Text PDFNat Commun
January 2025
Hoffmann Institute of Advanced Materials, Shenzhen Polytechnic University, Shenzhen, 518055, People's Republic of China.
Crystalline pentacene is a model solid-state light-harvesting material because its quantum efficiencies exceed 100% via ultrafast singlet fission. The singlet fission mechanism in pentacene crystals is disputed due to insufficient electronic information in time-resolved experiments and intractable quantum mechanical calculations for simulating realistic crystal dynamics. Here we combine a multiscale multiconfigurational approach and machine learning photodynamics to understand competing singlet fission mechanisms in crystalline pentacene.
View Article and Find Full Text PDFNat Commun
January 2025
State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan, PR China.
All-perovskite tandem solar cells (APTSCs) offer the potential to surpass the Shockley-Queisser limit of single-junction solar cells at low cost. However, high-performance APTSCs contain unstable methylammonium (MA) cation in the tin-lead (Sn-Pb) narrow bandgap subcells. Currently, MA-free Sn-Pb perovskite solar cells (PSCs) show lower performance compared with their MA-containing counterparts.
View Article and Find Full Text PDFJ Am Chem Soc
January 2025
State Key Laboratory of Supramolecular Structure and Materials, College of Chemistry, Jilin University, Changchun 130012, P. R. China.
Piezochromic materials usually exhibit a gradual redshift of emission as pressure increases due to the formation of a low-energy "dark" state, e.g., excimer.
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