The title compound [C3H3N3O3·2H2O] was synthesized by the reaction of urea with hydrogen peroxide, and characterized by elemental analysis, infrared spectra and nuclear magnetic resonance. The crystal belongs to ...The title compound [C3H3N3O3·2H2O] was synthesized by the reaction of urea with hydrogen peroxide, and characterized by elemental analysis, infrared spectra and nuclear magnetic resonance. The crystal belongs to monoclinic system,space group C2/c, with a=12. 538(3)i, b=6. 685(1),c=8.807 (3) , β= 116.11(2)°;V=662. 9(4), Z=4, Mr=165.11, Dc=1.65g/cm3, (MOKα)=0. 71069,μ=1. 47 cm-1, F(000) = 344,final R=0. 046 and Rω=0.061 for 493 observable reflections with I>3σ(I). All atoms lie in plane giving the molecule a planar configuration. The bond length of C-O is 1.214(3), C-N is 1.366(3). Every two cyan-uric molecules in the cell are connected by two intermolecular hydrogen bonds N-H…O, with N…O distance of 2.763 , N-H…O angle of 180.0°.展开更多
The crystal structure of [Ni(C5H2N2O4)(2, 2?bipy)(H2O)2]?H2O 1 has been determined by X-ray diffraction. Crystal data: triclinic system, space group P with a = 7.9424(3), b = 9.9417(3), c = 12.1867(3) ? a = 84.771(1),...The crystal structure of [Ni(C5H2N2O4)(2, 2?bipy)(H2O)2]?H2O 1 has been determined by X-ray diffraction. Crystal data: triclinic system, space group P with a = 7.9424(3), b = 9.9417(3), c = 12.1867(3) ? a = 84.771(1), b = 77.375(2), g = 68.993(2)? C15H18N4O8Ni, Mr = 440.7, V = 876.16(5) 3, Z = 2, Dc = 1.672 g/cm3, F(000) = 456, m(MoKa) = 1.162 mm-1, the final R = 0.0464 and wR = 0.1055 for 3026 observed reflections with I > 2s(I). In the title compound, the nickel ion is coordinated by a nitrogen atom and an oxygen atom from the orotate ligand, two nitrogen atoms from 2, 2?bipy and two oxygen atoms from the coordinated water molecules in a distorted octahedral geometry. The presence of intermolecular hydrogen bonding and p-p stacking interaction of aromatic rings from 2, 2?bipy results in a 3D structure.展开更多
The structural effects on the defective formation and the crystal mor-phology in the crystal of urea have been studied. The face development is discussedfrom the viewpoint of the molecular resonance structures and def...The structural effects on the defective formation and the crystal mor-phology in the crystal of urea have been studied. The face development is discussedfrom the viewpoint of the molecular resonance structures and defects, and the form oflarge strained fields is also discussed from the existence of the structural channels alongthe c-axis.展开更多
文摘The title compound [C3H3N3O3·2H2O] was synthesized by the reaction of urea with hydrogen peroxide, and characterized by elemental analysis, infrared spectra and nuclear magnetic resonance. The crystal belongs to monoclinic system,space group C2/c, with a=12. 538(3)i, b=6. 685(1),c=8.807 (3) , β= 116.11(2)°;V=662. 9(4), Z=4, Mr=165.11, Dc=1.65g/cm3, (MOKα)=0. 71069,μ=1. 47 cm-1, F(000) = 344,final R=0. 046 and Rω=0.061 for 493 observable reflections with I>3σ(I). All atoms lie in plane giving the molecule a planar configuration. The bond length of C-O is 1.214(3), C-N is 1.366(3). Every two cyan-uric molecules in the cell are connected by two intermolecular hydrogen bonds N-H…O, with N…O distance of 2.763 , N-H…O angle of 180.0°.
基金This project was supported by the Natural Science Foundation of China and Chinese Academy of Sciences
文摘The crystal structure of [Ni(C5H2N2O4)(2, 2?bipy)(H2O)2]?H2O 1 has been determined by X-ray diffraction. Crystal data: triclinic system, space group P with a = 7.9424(3), b = 9.9417(3), c = 12.1867(3) ? a = 84.771(1), b = 77.375(2), g = 68.993(2)? C15H18N4O8Ni, Mr = 440.7, V = 876.16(5) 3, Z = 2, Dc = 1.672 g/cm3, F(000) = 456, m(MoKa) = 1.162 mm-1, the final R = 0.0464 and wR = 0.1055 for 3026 observed reflections with I > 2s(I). In the title compound, the nickel ion is coordinated by a nitrogen atom and an oxygen atom from the orotate ligand, two nitrogen atoms from 2, 2?bipy and two oxygen atoms from the coordinated water molecules in a distorted octahedral geometry. The presence of intermolecular hydrogen bonding and p-p stacking interaction of aromatic rings from 2, 2?bipy results in a 3D structure.
文摘The structural effects on the defective formation and the crystal mor-phology in the crystal of urea have been studied. The face development is discussedfrom the viewpoint of the molecular resonance structures and defects, and the form oflarge strained fields is also discussed from the existence of the structural channels alongthe c-axis.
