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An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures. Related Article: Katarina Lisac, Vinko Nemec, Filip Topic, Mihails Arhangelskis, Poppy Hindle, Ricky Tran, Igor Huskic, Andrew J. Morris, Tomislav Frišcic, Dominik Cincic|2018|Cryst.Growth Des.|18|2387|doi:10.1021/acs.cgd.7b01808

BACKGROUND: Adults exhibiting severe impulsive and aggressive behaviors have multiple indices of low serotonin (5-HT) neurotransmission. It remains unclear though whether low 5-HT mediates the behavior or instead reflects a pre-existing vulnerability trait. METHODOLOGY/PRINCIPAL FINDINGS: In the present study, positron emission tomography with the tracer alpha-(11)Cmethyl-L-tryptophan ((11)C-AMT) was used to compare 5-HT synthesis capacity in two groups of adult males from a 21-year longitudinal study (mean age +/- SD: 27.1+/-0.7): individuals with a history of childhood-limited high physical aggression (C-LHPA; N = 8) and individuals with normal (low) patterns of physical aggression (LPA; N = 18). The C-LHPA males had significantly lower trapping of (11)C-AMT bilaterally in the orbitofrontal cortex and self-reported more impulsiveness. Despite this, in adulthood there were no group differences in plasma tryptophan levels, genotyping, aggression, emotional intelligence, working memory, computerized measures of impulsivity, psychosocial functioning/adjustment, and personal and family history of mood and substance abuse disorders. CONCLUSIONS/SIGNIFICANCE: These results force a re-examination of the low 5-HT hypothesis as central in the biology of violence. They suggest that low 5-HT does not mediate current behavior and should be considered a vulnerability factor for impulsive-aggressive behavior that may or may not be expressed depending on other biological factors, experience, and environmental support during development. Language: en

We present a combined experimental and theoretical study of the structures and bench stability of halogen-bonded cocrystals involving the volatile halogen bond donor octafluoro-1, 4-diiodobutane, with phenazine and acridine as acceptors. Cocrystallization experiments using mechanochemistry and solution crystallization revealed three chemically and structurally distinct cocrystals. Whereas only one cocrystal form has been observed with acridine, cocrystallization with phenazine led to two stoichiometrically different cocrystals, in which phenazine employs either one or two nitrogen atoms per molecule as halogen bond acceptor sites. Cocrystal stability was evaluated experimentally by simultaneous thermogravimetric analysis and differential thermal analysis or differential scanning calorimetry, real-time powder X-ray diffraction monitoring of cocrystals upon storage in open air, and theoretically by using dispersion- corrected periodic density functional theory. The use of real-time powder X-ray diffraction enabled the comparison of rates of cocrystal decomposition, and the observed trends in cocrystal stability were reproduced by the ranking of theoretically calculated cocrystal decomposition enthalpies. Whereas all cocrystals eventually lose the volatile halogen bond donor upon storage in open air or by heating, these experimental and theoretical studies show that the cocrystal of acridine is the most stable, in agreement with its more basic properties. The stoichiometric variations of the phenazine cocrystal also exhibit a notable difference in stability, with the cocrystal containing the halogen bond acceptor and donor in a 1:1 stoichiometric ratio being of particularly low stability, decomposing in open air within minutes.

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures. Related Article: Katarina Lisac, Vinko Nemec, Filip Topic, Mihails Arhangelskis, Poppy Hindle, Ricky Tran, Igor Huskic, Andrew J. Morris, Tomislav Frišcic, Dominik Cincic|2018|Cryst.Growth Des.|18|2387|doi:10.1021/acs.cgd.7b01808

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures. Related Article: Katarina Lisac, Vinko Nemec, Filip Topic, Mihails Arhangelskis, Poppy Hindle, Ricky Tran, Igor Huskic, Andrew J. Morris, Tomislav Frišcic, Dominik Cincic|2018|Cryst.Growth Des.|18|2387|doi:10.1021/acs.cgd.7b01808

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures. Related Article: Katarina Lisac, Vinko Nemec, Filip Topic, Mihails Arhangelskis, Poppy Hindle, Ricky Tran, Igor Huskic, Andrew J. Morris, Tomislav Frišcic, Dominik Cincic|2018|Cryst.Growth Des.|18|2387|doi:10.1021/acs.cgd.7b01808