The crystal and molecular structure of 4-thiobenzoylmorpholine at 200 K

Kerr, K. Ann; Roey, P. M. A. O. Van

doi:10.1107/s0567740879009262

Cited by 5 publications

(3 citation statements)

References 2 publications

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“…Perylene. The β-form is the thermodynamically more stable of the known dimorphic modifications at room temperature . Its diffraction data, however, have been recorded only at relatively low resolution.…”

Section: Crystal Structuresmentioning

confidence: 99%

Solvent-Shared and Solvent-Separated Ion Multiples of Perylene Radical Anions and Dianions: An Exemplary Case of Alkali Metal Cation Solvation

et al. 1998

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The hydrocarbon perylene (C20H12) has been crystallized, and several of its radical anions and dianion salts have been prepared by reduction with various alkali metal mirrors under argon and aprotic conditions in different ether solvents. The single-crystal structures determined at low temperature are discussed in terms of single and double negative charge perturbation based on geometry-optimized density functional calculations at the B3LYP level with 6-31G* basis sets. All perylene radical anion salts [C20H12 •-][M+ solv] and [C20H12 •-···C20H12][M+ solv] crystallize as solvent-separated ion pairs, whereas the structures of the perylene dianion salts [C20H12 2 -(M+ solv)2] or [C20H12 2 -][M+ solv]2 strongly depend on the optimum solvation of the alkali metal countercations. The experimental results allow the rationalization of essential facets of the network of redox equilibria in solution.

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Section: Crystal Structuresmentioning

confidence: 99%

Solvent-Shared and Solvent-Separated Ion Multiples of Perylene Radical Anions and Dianions: An Exemplary Case of Alkali Metal Cation Solvation

et al. 1998

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“…The torsion angle between the phenyl and thiocarbonyl groups is close to 65 ° in both molecules (Table 3), thus allowing little overlap between the two n systems. Hydrogen bonding does not appear to have had much influence on the conformation since the torsion angle reported here is very close to the 64.8 (2) ° observed in the parent compound, 4-thiobenzoylmorpholine (Kerr & Van Roey, 1979). The dominant influence appears to be the short intramolecular contacts involving the phenyl ring.…”

Section: \ /mentioning

confidence: 53%

4-(2'-Hydroxythiobenzoyl)morpholine

Kerr¹,

Roey²

1979

Acta Crystallogr Sect B

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“…Phenazine and perylene (Figure ) are two simple molecules for which our knowledge of the possible solid-state structures remains incomplete. − Two polymorphs of each appear in the Cambridge Cystallographic Database (CSD) . Both α-phenazine (ref-code PHENAZ04) and α-perylene (PERLEN03) have previously solved crystal structures with weighted residuals fit, R wp , factors less than 0.06.…”

Section: Introductionmentioning

confidence: 99%

Application of a Computational Systematic Search Strategy to Study Polymorphism in Phenazine and Perylene

et al. 1999

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The materials phenazine and perylene have been previously reported to exhibit polymorphic behavior. Experimental evidence suggests that both molecules can exist in at least two polymorphic forms. In the case of phenazine, only one polymorph has a fully described crystal structure. In the case of perylene, two polymorphs have a reported structure, from single-crystal studies; however, one structure solution is of poor quality. This paper reports the results of a molecular modeling study and postulates crystal structures for the two polymorphs which lack a reliable experimental determination. Systematic searches of potential packing arrangements were conducted in the reported cells for both the solved and unsolved polymorphs of phenazine and perylene. A recently validated search method (Hammond, R. B.; Roberts, K. J.; Docherty, R.; Edmondson, M. J. Phys. Chem. B 1997, 101, 6532) was employed to rank packing arrangements by considering nonbonded atom−atom distances in combination with calculated lattice energies. The molecular packing arrangements were compared and contrasted using the packing energy breakdown routines within the program HABIT95 (Clydesdale, G.; Roberts, K. J.; Docherty, R. Quantum Chemistry Program Exchange 1996, 16, 1).

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The crystal and molecular structure of 4-thiobenzoylmorpholine at 200 K

Cited by 5 publications

References 2 publications

Solvent-Shared and Solvent-Separated Ion Multiples of Perylene Radical Anions and Dianions: An Exemplary Case of Alkali Metal Cation Solvation

Solvent-Shared and Solvent-Separated Ion Multiples of Perylene Radical Anions and Dianions: An Exemplary Case of Alkali Metal Cation Solvation

4-(2'-Hydroxythiobenzoyl)morpholine

Application of a Computational Systematic Search Strategy to Study Polymorphism in Phenazine and Perylene

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