Crystal and molecular structure of 1,1-quasigermatranediol-1,1-dihydroxy-2,8-dioxa-5-azagermocane

By X-ray diffraction the crystal and molecular structure of quasigermatranediol (HO)₂Ge(OCH₂CH₂)₂NH at 155 K is determined. By quantum chemical method using second-order Møller-Plesset perturbation theory (MP2) and a split-valence 6-311++G(d,p) basis set with polarization and diffuse functions for all types of atoms, the structural parameters of this molecule are calculated. In the crystal, the quasigermatranediol molecules are arranged in columns due to O-H...O and N-H...O hydrogen bonds of medium strength. The columns are linked together via weak O-H...O and N-H...O hydrogen bonds. By calorimetry, the phase transition in a crystal of quasigermatranediol at 150–145 K is revealed.     

Crystal and molecular structure of 2-methylbenzimidazole

All-Union Scientific-Research Institute for Chemical Reagents and Ultrapure Substances. Translated from Zhurnal Strukturnoi Khimii, Vol. 32, No. 3, pp. 121–122, May–June, 1991.     

Crystal and molecular structure of 1,1-bis(hydroxyphenyl)-3-ketoisoindoline

The structure of the condensation product of phthalonitrile and phenol is found by x-ray structure analysis. The structure of a new class of polyheteroarylenes, polhydroxyphenylisoindazenes, is defined using the data obtained.Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 12, pp. 2792–2796, December, 1991.     

Crystal and molecular structure of 2-ferrocenyl-2-propanol

The crystal and molecular structure of 2-ferrocenyl-2-propanol is studied by means of physicochemical methods. The compound crystallizes in the form of three crystallographically independent molecules with slightly different conformations. Crystals are monoclinic, C₁₃H₁₆FeO: a = 6.2687(7) Å, b = 36.614(4) Å, c = 15.291(2) Å; β = 97.86(2)°; V = 3477.2(7) ų, Z = 12, d x = 1.396 g/cm³, P2₁/n space group. The molecule consists of the ferrocene fragment and the isopropyl carbinol substituent.     

Crystal, molecular and electronic structure of N,N'-diphenyl-N,N'-bis(2,4-dimethylphenyl)-(1,1'-biphenyl)-4,4'-diamine and the corresponding radical cation

Oxidation of N,N'-diphenyl-N,N'-bis(3-methylphenyl)-(1,1'-biphenyl)-4,4'-diamine (TPD, 1 a) and N,N'-diphenyl-N,N'-bis(2,4-dimethylphenyl)-(1,1'-biphenyl)-4,4'-diamine (1 b) with SbCl(5) affords the corresponding radical cations quantitatively. The crystal and molecular structure of 1 b and [1 b]SbCl(6), the first tetraphenyl benzidene derivatives to be characterised crystallographically in both the neutral and radical cation states, reveal molecular parameters in agreement with the predictions made on the basis of DFT studies. Analysis of the NIR transition in the radical cations [1](+) (.) allows an estimate of the electronic coupling parameter V (1 a(+) (.) 3200 cm(-1); 1 b(+) (.) 3300 cm(-1)), the reorganisation energy lambda(1 a(+) (.) 7500 cm(-1); 1 b(+) (.) 7800 cm(-1)), and the linear coupling constant l (1 a(+) (.) 3100 cm(-1); 1 b(+) (.) 2700 cm(-1)) of the symmetric mode.     

Crystal and molecular structure of 1-phenyl-2-nitroguanidine

The molecular structure of 1-phenyl-2-nitroguanidine is nonplanar, but contains two almost planar fragments: nitroguanyl and phenyl groups. Unlike previously studied nitroguanidines, in 1-phenyl-2-nitroguanidine, the nitro group is turned to the secondary amino group. However, the structural parameters of the nitroguanyl group are little different from those of nitroguanidine and its alkyl derivatives. In the benzene ring, the symmetry in the geometric parameters is not observed, which is explained by the intermolecular interaction with the neighboring molecule.