Crystal structure, vibrational studies, optical properties, and Hirshfeld surface analysis of (C<sub>5</sub>H<sub>6</sub>N<sub>5</sub>)<sub>2</sub>[Cr<sub>2</sub>O<sub>7</sub>] Meriem Hadhri Hammouda Chebbi Amor Haddad Brahim Ayed 10.6084/m9.figshare.6047333.v1 https://tandf.figshare.com/articles/journal_contribution/Crystal_structure_vibrational_studies_optical_properties_and_Hirshfeld_surface_analysis_of_C_sub_5_sub_H_sub_6_sub_N_sub_5_sub_sub_2_sub_Cr_sub_2_sub_O_sub_7_sub_/6047333 <p>Single crystals of a new organic–inorganic compound, (C<sub>5</sub>H<sub>6</sub>N<sub>5</sub>)<sub>2</sub>Cr<sub>2</sub>O<sub>7</sub> (<b>1</b>), adeninium dichromate, were grown by the slow evaporation technique and characterized by X-ray diffraction, infrared absorption, and the optical properties were also investigated by UV-vis absorption spectroscopy. The compound crystallizes in the triclinic system and <i>P</i>-1 space group with <i>a</i> = 11.6850(2) Å, <i>b</i> = 11.7531(5) Å, <i>c</i> = 14.5603(7) Å, <i>α</i> = 83.956(3)°, <i>β</i> = 70.481(4)°, <i>γ</i> = 61.863(2)°, <i>V</i> = 1658.70(12) Å<sup>3</sup>. The structure of the compound consists of four adeninium, (C<sub>5</sub>H<sub>5</sub>N<sub>2</sub>)<sup>+</sup>, cations, and two dichromate dianions with all the atoms situated in general positions. Each dichromate anion is formed by two tetrahedral CrO<sub>4</sub> joined through shared O atoms and are linked to the cations with several weak hydrogen bonding interactions resulting in an extended network. 3-D Hirshfeld surface analysis and 2-D fingerprint plots indicate that the packing is dominated by H⋯O/O⋯H and H⋯N/N⋯H contacts.</p> 2018-03-28 10:29:10 Organic dichromate X-ray diffraction hybrid vibrational study Hirshfeld surface