0000000001301249
AUTHOR
Marcin Podsiadło
Relations between compression and thermal contraction in 1,2,4-trichlorobenzene and melting of trichlorobenzene isomers
The compression and thermal expansion of crystalline 1,2,4-trichlorobenzene, C6H3Cl3, 124TCB, investigated under isobaric and isothermal conditions, are in reverse relation, as for most of crystals, however, the isochoric strain along direction c is clearly different from those along a and b. Single crystals of 124TCB have been in situ grown under isochoric and isobaric conditions, at 270 K/0.1 MPa and 295 K/0.16 GPa, and also at 100 K/0.1 MPa and 295 K/0.64 GPa, when the unit-cell volume is similar. All crystallizations yielded the same phase, of monoclinic space group P21/n, with two symmetry-independent molecules (Z′ = 2). The structure is governed by Cl⋯Cl and Cl⋯H interactions and the …
Crystalline gas of 1,1,1-trichloroethane
Isobaric freezing of 1,1,1-trichloroethane yields crystals where all the intermolecular contacts are much longer than the sums of the van der Waals radii and only in the structure compressed to ca. 1.2 GPa do the first Cl⋯Cl contacts become commensurate with this sum. This sheds new light on the range of intermolecular interactions that are capable of controlling molecular re-orientation and arrangement.
Chemistry of density : extension and structural origin of Carnelley's rule in chloroethanes
Low-density liquids and solids, with all intermolecular contacts longer than the sum of van der Waals radii, are formed by all ethanes chlorinated at one locant: CH2ClCH3, CHCl2CH3 and CCl3CH3. The concepts of molecular symmetry described by Carnelley and that of point groups have been compared. Carnelley's rule, when applied to liquid and solid chloroethanes clearly reveals the density dependence on the presence of intermolecular Cl⋯Cl and H⋯Cl short contacts, or their absence due to steric hindrances of overcrowded substituents. At 2.62 GPa, CH2ClCH3 freezes directly into phase II, with molecules arranged into layers with short Cl⋯Cl, H⋯Cl and H⋯H contacts. Only for CH2ClCH3, both the low…
1,1-Dichloroethane: a molecular crystal structure without van der Waals contacts?
Isochoric and isobaric freezing of 1,1-dichloroethane, CH3CHCl2, mp = 176.19 K, yielded the orthorhombic structure, space group Pnma, with the fully ordered molecules, in the staggered conformation, located on mirror planes. The CH3CHCl2 ambient-pressure (0.1 MPa) structures were determined at 160 and 100 K, whereas the 295 K high-pressure structures were determined at 0.59 and 1.51 GPa. At 0.1 MPa, all intermolecular distances are considerably longer than the sums of the van der Waals radii, and only a pressure of about 1.5 GPa squeezed the Cl···Cl and Cl···H contacts to distances commensurate with these sums. The exceptionally large difference between the melting points of isomeric 1,1- a…
Halogen and hydrogen bonds in compressed pentachloroethane
In pentachloroethane, C2HCl5, high pressure initially strongly compresses the C–H⋯Cl bonds in phase I; however, in phase II which is stable above 0.62 GPa the role of hydrogen bonds is diminished and molecular aggregation is dominated by halogen bonds Cl⋯Cl. Both phases have been determined by X-ray diffraction and the phase diagram of C2HCl5 has been outlined. The transition between phases I and II retains some relation between their structures and reduces the symmetry from class mmm (space group Pnma) to 2/m (space group P21/n11). The discontinuous transition, with the shear strain exceeding 21°, is so strong that its progress can be visually observed even for powdered samples. The single…
Energetics of conformational conversion between 1,1,2-trichloroethane polymorphs
Pressure-induced transformations between gauche-, gauche+ and transoid conformations have been evidenced by X-ray single-crystal diffraction for 1,1,2-trichloroethane, and the energies of intermolecular interactions, conformational conversion, and the latent heat have been determined.
Properties and interactions – melting point of tribromobenzene isomers
The melting points of tribromobenzene isomers are correlated with the number, nature and distribution of intermolecular interactions in their structures.
Loose crystals engineered by mismatched halogen bonds in hexachloroethane
Distortions of the directional requirements in halogen⋯halogen contacts between hexachloroethane (HCE), C2Cl6, molecules lead to a loose crystal under ambient conditions. Single-crystal X-ray diffraction shows that the orthorhombic HCE phase of space group Pnma, with the molecules in the staggered conformation, extends at least from 85 to 305 K and from 0.1 MPa to 5.42 GPa. At ambient pressure, all intermolecular distances are longer than the sum of van der Waals radii, reached only at the pressure of ca. 1.2 GPa.
CCDC 1582519: Experimental Crystal Structure Determination
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CCDC 1028850: Experimental Crystal Structure Determination
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CCDC 1582517: Experimental Crystal Structure Determination
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CCDC 1477289: Experimental Crystal Structure Determination
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CCDC 1582518: Experimental Crystal Structure Determination
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CCDC 1028853: Experimental Crystal Structure Determination
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CCDC 1582515: Experimental Crystal Structure Determination
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CCDC 1477285: Experimental Crystal Structure Determination
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CCDC 1028851: Experimental Crystal Structure Determination
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CCDC 1582521: Experimental Crystal Structure Determination
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CCDC 1477287: Experimental Crystal Structure Determination
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CCDC 1582516: Experimental Crystal Structure Determination
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CCDC 1582520: Experimental Crystal Structure Determination
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CCDC 1477286: Experimental Crystal Structure Determination
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CCDC 1028852: Experimental Crystal Structure Determination
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CCDC 1477284: Experimental Crystal Structure Determination
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CCDC 1477288: Experimental Crystal Structure Determination
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