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Tris-(2,2′,2″)-triaminoethylamino-salicylidene iron(III) crystallizes in the monoclinic crystal system witha=7.766(2),b=25.423(5),c=13.318(5) Å, β=118.04(3)°, space group P21/c,V=2320.8(6) Å3,Z=4, andD x=1.464 g cm−3. The center of the axially distorted octahedron is occupied by the Fe atom which is coordinated by six donor nitrogen and oxygen atoms infac positions. The planes of coordinated atoms (N and O) with the Fe(III) atom are almost planar and the maximum elevated atom from these planes is O(1) (−0.1065 Å).

Cu(I) bromide và chloride tạo thành các phức π với norbornene, có sự khác biệt về tỉ lệ stoichiometry và họ đồng-halide. (CuCl)5(norbornene)4: [hệ tinh triclinc P¯1,a=12.138(6),b=22.849(6),c=5.953(1)Å,α=90.012(3),β=75.792(3), γ=87.776(4)°,Z=2,R=10.8%, 1365 phản xạ quan sát được.] thể hiện một cấu trúc có họ mới, trong đó một vòng tám nguyên tử được tạo thành từ các nguyên tử đồng và chloride xen kẽ được kết nối bởi một nguyên tử đồng thứ năm, nguyên tử này liên kết với các nguyên tử chloride trong vị trí 1,5 và cũng được liên kết với một nguyên tử clo cuối. Bốn nguyên tử đồng trong vòng này đều được liên kết π với một phân tử norbornene. [CuBr(norbornene)]4 kết tinh với một vòng hình ống có tám nguyên tử, trong đó các nguyên tử đồng và brom cũng được xen kẽ, và mỗi nguyên tử đồng được liên kết với một phân tử norbornene thông qua việc hiến tặng electron của liên kết đôi.

Two transition metal salts (manganese and cobalt) of the nedocromil were prepared, and their crystal structures were elucidated in an attempt to study the influence of the nature of the bivalent cation on the structure, water interactions, and molecular packing. Crystal data: nedocromil manganese pentahydrate (NMn), triclinic, P $$\overline 1$$ , a = 7.5351(4) Å, b = 10.3210(6) Å, c = 13.9664(8) Å, α = 86.640(1)°, β = 80.880(1)°, γ = 77.498(1)°, Z = 2; nedocromil cobalt heptahydrate (NCo), monoclinic. P21, a = 11.7847(2) Å, b = 7.0177(2) Å, c = 14.0700(1) Å, β = 105.343(1)°, Z = 2. Both Mn2+ and Co2+ have octahedral coordination, but the coordination environments of the cations and the bonding environments of the water molecules differ. In NMn, Mn2+ is octahedrally coordinated to two carboxylate oxygens, one in a syn orientation and the other in an anti orientation in a different asymmetric unit, and to four water molecules. In NCo, Co2+ is octahedrally coordinated to the carbonyl oxygen of the pyridone ring and to five water molecules. In NMn and NCo, the molecular conformations of the nedocromil anion are similar, with the carboxylate group on C2 almost in the same plane as the tricyclic ring, whereas the group on C8 is twisted out of the tricyclic plane. Thermal analytical data for NMn show that the water molecules in this hydrate are lost in two steps, of 4 mol and 1 mol of water, respectively. NCo also gave two dehydration steps but of about 6 mol of water and 1 mol of water, respectively.

C19H24N2 is orthorhombic,D 2 4 -P212121. Unit cell dimensions at 293 K area=10.346(7),b=10.464(3),c=29.083(10)Å,V=3149(4) Å3,D c =1.18 g cm−3, andZ=8. The structure has been determined from single-crystal data collected with a four-circle diffractometer and refined from 1968 reflections down toR=0.045 andω R=0.047. The structural features determined from chemical and spectroscopic studies are confirmed and extended. There are two crystallographically independent molecules (A and B). In both A and B molecules the indole ring system is planar and attached to a seven-membered nitrogen-containing ring with a distorted-chair conformation. The indole and seven-membered rings lie close to the same plane [dihedral angles are 6.6(5) and 4.1(5)° for the A and B molecules, respectively], while the C(5)-N(6)-C(19)-C(2) atoms of the central axis of theiso-quinuclidine tricyclic structure are almost perpendicular to seven-membered ring [dihedral angles are 84.7(5) and 87.9(5)° for the A and B molecules, respectively]. The A and B molecules in the crystal are packed at normal van der Waals distances.

A new Ag(I) complex [AgL]n (HL = 1H-1,2,4-triazole-1-methylene-1H-benzimidazole-1-acetic acid) was synthesized, and characterized by elemental analysis, IR spectra. The X-ray crystal structure of the complex was determined. The complex crystallizes in the Monoclinic system, space group p2(1)/n with a = 10.418(4) Å, b = 8.526(3) Å, c = 14.319(5) Å, β = 105.700(5)°, V = 1224.3(8) Å3, Z = 4. The complex has two-dimensional motif. The complex and free ligand display photoluminescence at room temperature. A quasi-reversible redox couple for the complex is observed. A new Ag(I) complex [AgL]n (HL = 1H-1,2,4-triazole-1-methylene-1H-benzimidazole-1-acetic acid) was synthesized, characterized by elemental analysis, IR spectra, and the X-ray crystal structure analysis.

We report here the synthesis of (Z)-5-(4-nitrobenzyliden)-3-N(2-ethoxyphenyl)-2-thioxo-thiazolidin-4-one (ARNO) compound. The crystal structure has been determined by X-ray diffraction. The compound crystallizes in the triclinic system with space group $$ P\bar{1} $$ and cell parameters: a = 9.1289(19), b = 9.3717(7), c = 12.136(3) Å, α = 102.133(11)°, β = 90.99(2)°, γ = 117.165(9)°, V = 895.4(3) Å3 and Z = 2. The structure has been refined to a final R = 0.05 for 2591 observed reflections. The refined structure was found to be significantly non planar. The molecule exhibits intermolecular hydrogen bond of type C–H⋯O and C–H⋯S. ab initio calculations were also were performed at Hartree–Fock and density functional theory levels. The full HF and DFT geometry optimization was carried out using LANL2DZ, 6-31G* and B3LYP/6-31+G** basis sets. The optimized geometry of the title compound was found to be consistent structure determined by X-ray diffraction. The minimum energy of geometrical structure is obtained by using level HF/LANL2DZ basis sets. Synthesis and molecular structure of ARNO compound. General view of (Z)-5-(4-nitrobenzyliden)-3-N(2-ethoxyphenyl)-2-thioxo-thiazolidin-4-one compound with atomic numbering scheme

An X-ray structure analysis of three trimethylarsine-boron trihalide adducts has been undertaken. Crystals of (CH3)3AsBCl3 and (CH3)3AsBBr3 are monoclinic with space groupP21/m (No. 11) withZ=2 while those of (CH3)3AsBI3 are orthorhombic with space groupPnma (No. 62) withZ=4. For (CH3)3AsBCl3,a=6.497(3) Å,b=10.735(3) Å,c=7.070(2) Å,β=111.8(3)°,V=458.4(3) Å3,R=0.0343. For (CH3)3AsBBr3,a=6.672(4) Å,b=11.135(7) Å,c=7.199(4) Å,β=111.5(1)°,V=497.7(5) Å3,R=0.0434. For (CH3)3ÅsBI3,a=13.113(7) Å,b=11.733(5) Å,c=7.387(3) Å,V=1136.5(5) Å3,R=0.0329. The As-B bond lengths are 2.065(6), 2.04(1), and 2.03(1) Å, respectively, for the chloride, bromide, and iodide. These and other structural parameters are discussed with reference to previous predictions based on vibrational spectra and previous structural studies on the trimethyl-phosphine and trimethylamine adducts.

Một phức chất Schiff mới, Bis {2-[(cyclohexylimino)methyl]-4,6-dihydroselenophenol}cupr(II), đã được tổng hợp và đặc trưng cấu trúc thông qua phân tích nguyên tố và nhiễu xạ X-ray. Phức chất có công thức C26H32N2O2·Se4Cu tinh thể trong nhóm không gian đơn tinh thể P21/c với các tham số tế bào a = 15.308(3) Å, b = 12.857(2) Å, c = 14.161(3) Å, β = 93.23(3)°, V = 2782.8(10) Å3 và Z = 4. Nguyên tử đồng (II) trung tâm được phối hợp bốn bởi hai nguyên tử O và hai nguyên tử N từ hai ligand Schiff, 2-[(cyclohexylimino)methyl]-4,6-dihydroselenophenol, tạo thành một cấu trúc phối trí hình vuông méo.