In the title compound, C6H10 N2·2(NO3), the isophthalic unit is diprotonated and the structure consists of one and one half dications and three nitrate anions. The half dication was found to sit on a crystallographic 2-fold rotation axis. The nitrates are bonded to the cationic unit though N—H⋯O hydrogen bonds, and are found to bridge two adjacent cations, forming a chain along the a axis.
single-crystal X-ray study; T = 90 K; mean σ(C–C) = 0.003Å; disorder in solvent or counterion; R factor = 0.034; wR factor = 0.081; data-to-parameter ratio = 23.6
3,6,9,16,19,22-Hexaazatricyclo-[18.104.22.168, 14]triaconta-1(27),11 (30),-12,14(29),24(28),25-hexaene hexakis(p-toluenesulfonate) dihydrate
In the title compound, C24H44N66+·6C7H7O3S−·2H2O, the macrocycle crystallizes in its hexaprotonated form, accompanied by six p-toluenesulfonate ions and two water molecules, and lies on an inversion center. The three independent p-toluenesulfonate anions and their inversion equivalents at (1 − x, 1 − y, 1 − z) are linked to the macrocyclic cation through N–H⋯O hydrogen bonds. Of these, two p-toluenesulfonate ions are located on opposite sides of the macrocyclic plane and are linked to bridgehead N atoms via N–H⋯O hydrogen bonds. The remaining four p-toluenesulfonate ions bridge two adjacent macrocyclic cationic units through N–H⋯O hydrogen bonding involving other N atoms, forming a chain along the a axis. The water molecules, which could not be located and may be disordered, do not interact with the macrocycle; however, they form hydrogen bonds with anions.
single-crystal X-ray study; T = 90 K; mean σ(C–C) = 0.008 Å; H-atom completeness 96%; R factor = 0.072; wR factor = 0.156; data-to-parameter ratio = 16.2
The title compound, [H4OETPP] 2 C 1, displays a highly S4-saddled porphyrin core with the β-carbon atoms displaced 1.23 (9) Å out of the four-nitrogen plane. All nitrogen atoms are protonated and form hydrogen bonds with chloride anions.
single-crystal X-ray study; T = 113 K; mean σ(C-C) = 0.002 Å; R factor = 0.029; wR factor = 0.083; data-to-parameter ratio = 18.6
The structure of the title compound, C7H14O6, one natural myo-inositol derivative has been determinaded. Average atom distances, bond lengths and dihedral angles are similar to myo-inositol.
Single-crystal X-ray study; T = 100 K; Mean σ(C-C) = 0.002 Å; R factor = 0.043; wR factor = 0.128; Data-to-parameter ratio = 38.7
The Zn atom in the structure of the title compound, [ZnCl2(C5N2H8)2], exhibits a distorted tetrahedral geometry and is coordinated by two Cl and two N atoms, with Zn—Cl distances of 2.2519 (2) and 2.2531 (2) Å, and Zn—N distances of 1.9998 (7) and 2.0087 (7) Å. The angles Cl—Zn—Cl and N—Zn—N are 114.742 (9) and 108.50 (3)°, respectively.
The title compound, C25H32N2O3, was synthesized as part of a series of related compounds using a modified Eschenmoser–Claisen rearrangement reaction. The compound is racemic and the structure features a centrosymmetric hydrogen-bonded dimerization along with some aromatic stacking stabilization.
Single-crystal X-ray study; T = 293 K; Mean σ(C–C) = 0.004 Å; R factor = 0.049; wR factor = 0.143; Data-to-parameter ratio = 15.8
The structure of the title compound, a fentanyl derivative with formula C36H36N3O3+·Cl−·2CH3OH, crystallizes as a racemic mixture. The organic cation has an extended conformation and the structure displays O–H⋯O, O–H⋯Cl and N–H⋯Cl hydrogen bonding.
Single-crystal X-ray study; T = 173 K; Mean σ(C–C) = 0.006 Å; R factor = 0.067; wR factor = 0.231; Data-to-parameter ratio = 11.5
The title compound, [Ni(C32H33N3O3)], crystallized as a minor product during the purification of its 2(R)-pent-4-enyl diastereomer. Mixtures of the title compound and its enantiomer self-resolve.
Single-crystal X-ray study; T = 173 K; Mean σ(C–C) = 0.004 Å; Disorder in main residue; R factor = 0.048; wR factor = 0.082; Data-to-parameter ratio = 16.6
The title compound, (C44H24Br4N4)(C5H5N)2Fe·C5H5N, is located on a two-fold axis that passes through Fe and the pyridine ligands. Only slight asymmetry, 0.010 Å elongation due to the Br substituents, is seen in the Fe–Np distances. The pyridine ligands are twisted 19.2° from each other.
Single-crystal X-ray study; T = 100 K; Mean σ(C–C) = 0.002 Å; R factor = 0.038; wR factor = 0.102; Data-to-parameter ratio = 25.4