Two new inclusion 1,4-butylenediphosphonates with three-dimensional hydrogen- bonded frameworks have been synthesized and determined by single-crystal X-ray diffraction. In compound 1, the two-dimensional cationic sub...Two new inclusion 1,4-butylenediphosphonates with three-dimensional hydrogen- bonded frameworks have been synthesized and determined by single-crystal X-ray diffraction. In compound 1, the two-dimensional cationic substructures interpenetrate into the anionic framework, and in compound 2, the cations are encapsulated in the three-dimensional framework. Crystal 1 (C14H24N2O8P2) belongs to triclinic, space group P?with a = 9.4645(2), b = 9.6490(2), c = 11.9479(3) ? = 79.7420(10), b = 73.5650(10), = 63.8420(10), V = 937.55(4) 3, Z = 2, Mr = 410.29, Dc = 1.453 g/cm3, m(MoKa) = 0.276 mm-1, F(000) = 432, the final R = 0.0465 and wR = 0.1304 for 3274 independent reflections. Crystal 2 (C18H26N2O10P2) is of monoclinic, space group P21/c with a = 9.7069(12), b = 16.227(2), c = 6.9339(9) ? b = 98.834(3), V = 1079.2(2) ?, Z = 2, Mr = 492.35, Dc = 1.515 g/cm3, m(MoKa) = 0.261 mm-1, F(000) = 516, the final R = 0.0611 and wR = 0.1162 for 1871 independent reflections.展开更多
The title compound [ClCH2(C7H6N2)]NO3 has been prepared and characterized by elemental analysis and X-ray studies. It crystallizes in the monoclinic system, space group P21/n with a = 7.4189(3), b =15.3064(6), c = 9.2...The title compound [ClCH2(C7H6N2)]NO3 has been prepared and characterized by elemental analysis and X-ray studies. It crystallizes in the monoclinic system, space group P21/n with a = 7.4189(3), b =15.3064(6), c = 9.2657(3) ? b = 102.449(2)? C8H8ClN3O3, Mr = 229.62, V = 1027.44(7) 3, Z = 4, Dc = 1.484 g/cm3, F(000) = 472, = 0.363 mm-1, R = 0.0671 and wR = 0.1546. The crystal structure consists of discrete 2-chloromethyl-1H-benzimidazole cations and NO3- anions. The benzimidazole ring with the conjunction carbon atom C(1) is fairly planar, with the deviation from the least plane through the ring atoms is smaller than 0.010(3) ? The analytical results of crystal structure show that three different non-covalent interactions in the compound, NH…O intermolecular hydrogen bonds, CH…O interaction and p-p stacking interaction, play an important role in the crystal packing.展开更多
基金This research was supported by the grants of the State Key Laboratory of Structural Chemistry the National misistry of science and technology of china (001CB1089)+1 种基金 the Chinese academy of sciences(CAS) the national Science Foundation of china (2027
文摘Two new inclusion 1,4-butylenediphosphonates with three-dimensional hydrogen- bonded frameworks have been synthesized and determined by single-crystal X-ray diffraction. In compound 1, the two-dimensional cationic substructures interpenetrate into the anionic framework, and in compound 2, the cations are encapsulated in the three-dimensional framework. Crystal 1 (C14H24N2O8P2) belongs to triclinic, space group P?with a = 9.4645(2), b = 9.6490(2), c = 11.9479(3) ? = 79.7420(10), b = 73.5650(10), = 63.8420(10), V = 937.55(4) 3, Z = 2, Mr = 410.29, Dc = 1.453 g/cm3, m(MoKa) = 0.276 mm-1, F(000) = 432, the final R = 0.0465 and wR = 0.1304 for 3274 independent reflections. Crystal 2 (C18H26N2O10P2) is of monoclinic, space group P21/c with a = 9.7069(12), b = 16.227(2), c = 6.9339(9) ? b = 98.834(3), V = 1079.2(2) ?, Z = 2, Mr = 492.35, Dc = 1.515 g/cm3, m(MoKa) = 0.261 mm-1, F(000) = 516, the final R = 0.0611 and wR = 0.1162 for 1871 independent reflections.
基金the Natural Science Foundation of Shandong province (No. Y2002B06)the Outstanding Adult-Young Scientific Research Encouraging Foundation of Shandong province (No. O1BS18)
文摘The title compound [ClCH2(C7H6N2)]NO3 has been prepared and characterized by elemental analysis and X-ray studies. It crystallizes in the monoclinic system, space group P21/n with a = 7.4189(3), b =15.3064(6), c = 9.2657(3) ? b = 102.449(2)? C8H8ClN3O3, Mr = 229.62, V = 1027.44(7) 3, Z = 4, Dc = 1.484 g/cm3, F(000) = 472, = 0.363 mm-1, R = 0.0671 and wR = 0.1546. The crystal structure consists of discrete 2-chloromethyl-1H-benzimidazole cations and NO3- anions. The benzimidazole ring with the conjunction carbon atom C(1) is fairly planar, with the deviation from the least plane through the ring atoms is smaller than 0.010(3) ? The analytical results of crystal structure show that three different non-covalent interactions in the compound, NH…O intermolecular hydrogen bonds, CH…O interaction and p-p stacking interaction, play an important role in the crystal packing.
