Boron Complexes: Single-Crystal X-ray Diffraction and Photophysical Properties

This Publication contains structural and photophysical data for a series of boron-based complexes obtained through single-crystal X-ray diffraction (SCXRD) and spectroscopic studies. The dataset includes CIF files along with associated crystallographic parameters such as unit cell dimensions, space group information, and structure refinement indicators (R1, wR2, GOF). In addition, tabular data describing molecular geometry derived from the crystal structures are provided, including selected bond lengths and bond angles. The dataset also incorporates photophysical properties, such as absorption and emission wavelengths, Stokes shifts, fluorescence quantum yields, and excited-state lifetimes. Optical properties were evaluated in different media, including solution (various solvents), crystalline solid state, and polymeric films using polystyrene (PS) as a matrix, enabling comparison of photophysical behavior across different environments. All crystal structures included in this dataset were experimentally determined and deposited in the Cambridge Crystallographic Data Centre (CCDC) under deposition numbers 2287116–2287120. The data are provided to promote open-access dissemination, reproducibility, and data-driven research in crystallography and functional materials. ---- The following variables are included in the photophysical_properties.csv file:- compound: Identifier of the boron complex (numeric label corresponding to each structure).- medium: Environment in which the photophysical measurements were performed (e.g., solvent, crystalline solid, or polymer film such as polystyrene (PS)).- lambda_abs_nm: Maximum absorption wavelength (λ_abs) in nanometers (nm), corresponding to the lowest-energy absorption band.- lambda_emi_nm: Emission maximum wavelength (λ_emi) in nanometers (nm).- stokes_shift_cm-1: Stokes shift expressed in inverse centimeters (cm⁻¹), calculated from the difference between absorption and emission maxima.- phi_F: Fluorescence quantum yield (Φ_F), dimensionless.- tau_av_ns: Average excited-state lifetime (τ_av) in nanoseconds (ns).- kr_ns-1: Radiative decay rate constant (k_r) in ns⁻¹, calculated as:k_r = Φ_F / τ_av- knr_ns-1: Non-radiative decay rate constant (k_nr) in ns⁻¹, calculated as:k_nr = (1 / τ_av) − k_r