The title compound, FeCl<sub>4</sub>(C<sub>5</sub>N<sub>2</sub>H<sub>6</sub>)(C<sub>5</sub>N<sub>2</sub>H<sub>5</sub>) consists of tw...The title compound, FeCl<sub>4</sub>(C<sub>5</sub>N<sub>2</sub>H<sub>6</sub>)(C<sub>5</sub>N<sub>2</sub>H<sub>5</sub>) consists of two [(C<sub>5</sub>N<sub>2</sub>H<sub>6</sub>) (C<sub>5</sub>N<sub>2</sub>H<sub>5</sub>)]<sup>+</sup> organic cations and [FeCl<sub>4</sub>]<sup>-</sup> anion. The geometry of the iron ion is tetrahedral, formed by four chlorine atoms. The complex was characterized by single crystal X-ray diffraction, Fourier Transform Infrared spectroscopy, thermal analysis and UV-Visible spectroscopy. Hirshfeld surface analysis was also used for understanding the intermolecular interactions in the crystal packing. Single-crystal X-ray diffraction analysis indicates that this complex crystallizes in the monoclinic system, P2<sub>1</sub>/c space group with a = 7.598 (3) Å, b = 13.694 (4) Å, c = 17.105 (5) Å, <i>β</i><i> </i>= 97.203 (6)° V = 1765.7 (10) Å<sup>3</sup> and Z = 4. The [FeCl<sub>4</sub>]<sup>-</sup> anion and [(C<sub>5</sub>N<sub>2</sub>H<sub>6</sub>)(C<sub>5</sub>N<sub>2</sub>H<sub>5</sub>)]<sup>+</sup> cations are linked through three-dimensional hydrogen-bonding network consisting of N-H...Cl and π-π interactions. Hirshfeld surface analysis and the related 2D fingerprint plots reveal that the complex is dominated by N-H...Cl contacts.展开更多
The compound, tris-(5-methylbenzimidazole) tris-(oxalato)-aluminate (III) trihydrate, (C8H9N2)3[Al(C2O4)3]·3H2O, was synthesized by slow evaporation at room temperature and characterized by single crystal X-ray d...The compound, tris-(5-methylbenzimidazole) tris-(oxalato)-aluminate (III) trihydrate, (C8H9N2)3[Al(C2O4)3]·3H2O, was synthesized by slow evaporation at room temperature and characterized by single crystal X-ray diffraction and X-ray powder diffraction, infrared (IR), ultraviolet (UV-visible) spectroscopies, and thermal analysis. The results show that this complex crystallizes in the monoclinic system, space group P21/c, with the mesh parameters a = 13.499(7) Å, b = 14.872(9) Å, c = 16.995(5) Å, β = 91.44(3)°, V = 3411(3) Å3 and Z = 4. The formula unit is composed of tris-(oxalato)-aluminate [Al(C2O4)3]3- anions, tris-(5-methylbenzimidazole) cations and three uncoordinated water molecules. The geometry of the aluminum ion is octahedral, formed by six oxygen atoms belonging to three oxalate anions serving as chelating ligands. Cohesion of the structure is ensured by intermolecular hydrogen bonds of O-H...O, N-H...O type linking ionic entities and water molecules as well as by π-π and π-π* between cycles of 5-methylbenzimidazole cations. In order to clarify the intermolecular interactions formed by the organic cations and inorganic anions, an analysis of the calculated Hirshfeld surfaces was used. The UV-Vis spectrum reveals an optical band gap width of 2.88 eV, which shows that this compound has a semiconductor material behavior.展开更多
文摘The title compound, FeCl<sub>4</sub>(C<sub>5</sub>N<sub>2</sub>H<sub>6</sub>)(C<sub>5</sub>N<sub>2</sub>H<sub>5</sub>) consists of two [(C<sub>5</sub>N<sub>2</sub>H<sub>6</sub>) (C<sub>5</sub>N<sub>2</sub>H<sub>5</sub>)]<sup>+</sup> organic cations and [FeCl<sub>4</sub>]<sup>-</sup> anion. The geometry of the iron ion is tetrahedral, formed by four chlorine atoms. The complex was characterized by single crystal X-ray diffraction, Fourier Transform Infrared spectroscopy, thermal analysis and UV-Visible spectroscopy. Hirshfeld surface analysis was also used for understanding the intermolecular interactions in the crystal packing. Single-crystal X-ray diffraction analysis indicates that this complex crystallizes in the monoclinic system, P2<sub>1</sub>/c space group with a = 7.598 (3) Å, b = 13.694 (4) Å, c = 17.105 (5) Å, <i>β</i><i> </i>= 97.203 (6)° V = 1765.7 (10) Å<sup>3</sup> and Z = 4. The [FeCl<sub>4</sub>]<sup>-</sup> anion and [(C<sub>5</sub>N<sub>2</sub>H<sub>6</sub>)(C<sub>5</sub>N<sub>2</sub>H<sub>5</sub>)]<sup>+</sup> cations are linked through three-dimensional hydrogen-bonding network consisting of N-H...Cl and π-π interactions. Hirshfeld surface analysis and the related 2D fingerprint plots reveal that the complex is dominated by N-H...Cl contacts.
文摘The compound, tris-(5-methylbenzimidazole) tris-(oxalato)-aluminate (III) trihydrate, (C8H9N2)3[Al(C2O4)3]·3H2O, was synthesized by slow evaporation at room temperature and characterized by single crystal X-ray diffraction and X-ray powder diffraction, infrared (IR), ultraviolet (UV-visible) spectroscopies, and thermal analysis. The results show that this complex crystallizes in the monoclinic system, space group P21/c, with the mesh parameters a = 13.499(7) Å, b = 14.872(9) Å, c = 16.995(5) Å, β = 91.44(3)°, V = 3411(3) Å3 and Z = 4. The formula unit is composed of tris-(oxalato)-aluminate [Al(C2O4)3]3- anions, tris-(5-methylbenzimidazole) cations and three uncoordinated water molecules. The geometry of the aluminum ion is octahedral, formed by six oxygen atoms belonging to three oxalate anions serving as chelating ligands. Cohesion of the structure is ensured by intermolecular hydrogen bonds of O-H...O, N-H...O type linking ionic entities and water molecules as well as by π-π and π-π* between cycles of 5-methylbenzimidazole cations. In order to clarify the intermolecular interactions formed by the organic cations and inorganic anions, an analysis of the calculated Hirshfeld surfaces was used. The UV-Vis spectrum reveals an optical band gap width of 2.88 eV, which shows that this compound has a semiconductor material behavior.
