Parst: A system of fortran routines for calculating molecular structure parameters from results of crystal structure analyses

Nardelli, M.

doi:10.1016/0097-8485(83)85001-3

Cited by 1,996 publications

(821 citation statements)

References 12 publications

Supporting

Mentioning

793

Contrasting

Unclassified

Order By: Relevance

“…Solutions and refinements were performed with the SHELXTL NT system [31]. The final geometric calculations were carried out with the PARST program [32]. The drawings were performed using the XP utility of the SHELXTL NT system.…”

Section: Instrumentation and Methodsmentioning

confidence: 99%

Self-Assembling of cytosine nucleoside into triply-bound dimers in acid Media. A comprehensive evaluation of proton-bound pyrimidine nucleosides by electrospray tandem mass spectrometry, X-rays diffractometry, and theoretical calculations

Armentano

Munno

Donna

et al. 2004

J. Am. Soc. Mass Spectrom.

View full text Add to dashboard Cite

Electrospray tandem mass spectrometry (ESI-MS/MS) is used to evaluate the assembling of cytosine and thymine nucleosides in the gas phase, through the formation of hydrogen bonded supermolecules. Mixtures of cytidine analogues and homologues deliver in the gas phase proton-bound heterodimers stabilized by multiple interactions, as proven by the kinetics of their dissociation into the corresponding protonated monomers. Theoretical calculations, performed on initial structures of methylcytosine homodimers available in the literature, converged to a minimized structure whereby the two pyrimidine rings interact through the formation of three hydrogen bonds of similar energy. The crystallographic data here reported show the equivalency of the two interacting pyrimidines which is attributable to the presence of an inversion center. Thymine and uracil pyrimidyl nucleosides form, by ESI, gaseous proton-bound dimers. The kinetic of their dissociation into the related protonated monomers shows that the nucleobases are weekly interacting through a single hydrogen bond. The minimized structure of the protonated heterodimer formed by thymine and N-1-methylthymine confirmed the existence of mainly one hydrogen bond which links the two nucleobases through the O4 oxygens. No crystallographic data exists on thymine proton-bound species, nor have we been able to obtain these aggregates in the solid phase. The gaseous phase, under high vacuum conditions, seems therefore a suitable environment where vanishing structures produced by ESI can be studied with a good degree of approximation. (J Am Soc Mass Spectrom 2004, 15, 268Ϫ279)

show abstract

Section: Instrumentation and Methodsmentioning

confidence: 99%

Self-Assembling of cytosine nucleoside into triply-bound dimers in acid Media. A comprehensive evaluation of proton-bound pyrimidine nucleosides by electrospray tandem mass spectrometry, X-rays diffractometry, and theoretical calculations

Armentano

Munno

Donna

et al. 2004

J. Am. Soc. Mass Spectrom.

View full text Add to dashboard Cite

show abstract

“…Tables for X-Ray Crystallography [22]. Geometrical calculations were made with PARST [23]. The crystallographic plots were made with PLATON [24].…”

Section: X-ray Crystallographymentioning

confidence: 99%

Cationic rhodium(I)–diolefin complexes containing an optically active C2-symmetric bis(sulfoximine) ligand: Synthesis and catalytic activity

et al. 2010

View full text Add to dashboard Cite

show abstract

“…Atomic scattering factors for neutral atoms and real and imaginary dispersion terms from International Tables for X-ray Crystallography (1974); programs: PARST (Nardelli, 1983), SHELX76 (Sheldrick, 1976), SHELXTL-Plus (Sheldrick, 1987), PCK83 (Williams, 1984).…”

mentioning

confidence: 99%

Bis[diethyl(glycylhistidinato)tin]–methanol (1/1)

Preut¹,

Vornefeld²,

Huber³

1991

Acta Crystallogr C

View full text Add to dashboard Cite

Parst: A system of fortran routines for calculating molecular structure parameters from results of crystal structure analyses

Cited by 1,996 publications

References 12 publications

Self-Assembling of cytosine nucleoside into triply-bound dimers in acid Media. A comprehensive evaluation of proton-bound pyrimidine nucleosides by electrospray tandem mass spectrometry, X-rays diffractometry, and theoretical calculations

Self-Assembling of cytosine nucleoside into triply-bound dimers in acid Media. A comprehensive evaluation of proton-bound pyrimidine nucleosides by electrospray tandem mass spectrometry, X-rays diffractometry, and theoretical calculations

Cationic rhodium(I)–diolefin complexes containing an optically active C2-symmetric bis(sulfoximine) ligand: Synthesis and catalytic activity

Bis[diethyl(glycylhistidinato)tin]–methanol (1/1)

Contact Info

Product

Resources

About