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Single Crystal Structure (single + crystal_structure)

Distribution by Scientific Domains
Chemistry100%
Distribution within Chemistry
Organic Chemistry44%
Crystallography22%

Terms modified by Single Crystal Structure

  • single crystal structure analysis
    		•

    Selected Abstracts

    ChemInform Abstract: Single Crystal Structure of the Divalent Europium Chloroapatite Eu5(PO4)3Cl.

    CHEMINFORM, Issue 34 2009
    Hamdi Ben Yahia
    Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a "Full Text" option. The original article is trackable via the "References" option. [source]

    ChemInform Abstract: Single Crystal Structures of InPF6, InAsF6, TlPF6 and TlAsF6.

    CHEMINFORM, Issue 30 2008
    Evgeny Goreshnik
    Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a "Full Text" option. The original article is trackable via the "References" option. [source]

    Synthesis and Single Crystal Structures of Ternary Phosphides Li4SrP2 and AAeP (A: Li, Na; A: Sr, Ba).

    CHEMINFORM, Issue 51 2007
    Yongkwan Dong
    Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF. [source]

    Single crystal structure and molecular dynamics analysis of a myo -inositol derivative

    ACTA CRYSTALLOGRAPHICA SECTION B, Issue 4 2000
    Jan Dillen
    The crystal structure of 5- O - tert -butyldimethylsilyl-3,4- O -carbonyl-1,2- O -cyclohexylidene-2-oxo-3-oxa-4-bornanylcarbonyl- d - myo -inositol has been studied by single-crystal X-ray diffraction at both room temperature and 173,K. At room temperature, the tert -butyldimethylsilyl group exhibits dynamical disorder. A molecular dynamics simulation was used to model the disorder and this indicates that the group librates between two stable conformations in the crystal. Approximate relative energies of the different forms and energy barriers for the transition were obtained by empirical force field methods. Calculations of the thermal motion of the atoms are in good qualitative, but fair to poor quantitative agreement with the X-­ray data. [source]

    Synthesis and structural consideration of 1-chloro- N,N,,N,-tris(pentafluorophenyl)azagermatrane: Azagermatrane with the shortest intramolecular N , Ge bond

    HETEROATOM CHEMISTRY, Issue 7 2008
    El'mira Kh.
    Two compounds of a novel-type azagermatrane, N(CH2CH2NC6F5)3Ge-Hal: HalCl (1), Br (2), were prepared via a metathetical reaction of trilithium salt of tetramine, N[CH2CH2N(Li)C6F5]3, with corresponding GeHal4. A single crystal structure of 1 was determined by the X-ray diffraction study: The compound shows the strongest transannular Nax , Ge interaction (2.148(7) Å) among other studied azagermatranes. © 2008 Wiley Periodicals, Inc. Heteroatom Chem 19:738,741, 2008; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/hc.20476 [source]

    A combined computational and experimental approach for investigating a hydrogen-bonded supermolecular compound comprising benzimidazole and malonic acid

    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 3 2008
    Fang-Fang Jian
    Abstract A hydrogen-bonded tetramer supramolecular motif of 2:2 benzimidazole (BIZ) and malonic acid (MLA) has been synthesized and characterized by elemental analysis, infrared (IR), and X-ray single crystal diffraction. Thermal stability analyses demonstrate that this supramolecular adduct is a new material and it is not the ordinary superposition of the original monomers. Density function theory (DFT) calculations for the models of dimers, trimers, and tetramer comprising BIZ and MLA have been carried out at B3LYP/6-31G* and PBE1PBE/6-31G* levels of theory, respectively. By comparing the calculated results with the experiments (single crystal structure, IR spectra, and thermal analysis) and based on the statistic thermodymnamic calculations, it is concluded that the dimers cannot exist at room temperature and the tetramer can simulate the title supramolecular complex better than the two trimers. Further studies on the model of tetramer indicate that the hydrogen bond of N···HO is stronger than that of O···HN. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008 [source]

    Synthesis and molecular structure of 2,4,6-tri[bis(diisopropylamino)boryl(methylamino)]borazine, [(NiPr2)2B(Me)N]3B3N3H3

    APPLIED ORGANOMETALLIC CHEMISTRY, Issue 1 2003
    Bérangère Toury
    Abstract Reaction of bis(diisopropylamino)(methylamino)borane, (NHiPr)2B(NHMe), with 2,4,6-trichloroborazine (ClBNH)3 affords 2,4,6-tri[bis(diisopropylamino)boryl(methylamino)]borazine, 2,4,6-[(NiPr2)2B(Me)N]3B3N3H3, which is the first boryl-borazine structurally characterized. According to the X-ray single crystal structure and the chemical shifts of 11B NMR resonances of boron atoms, compared with the aminoborane and borazine analogs, the borazine and boryl ,-systems are not coplanar either in the solid state or in organic solution. Copyright © 2002 John Wiley & Sons, Ltd. [source]

    1,4-Bis(triisopropyl­silyl)buta-1,3-diyne and 1,4-bis­(biphenyl-4-yl)buta-1,3-diyne

    ACTA CRYSTALLOGRAPHICA SECTION C, Issue 8 2006
    Edwin C. Constable
    We report the single crystal structures of 1,4-bis­(triisopropyl­silyl)buta-1,3-diyne, C22H42Si2, and 1,4-bis­(biphenyl-4-yl)buta-1,3-diyne, C28H18, the packing in both of which illustrates the versatility of weak C,H,, supra­molecular inter­actions in dictating the overall solid-state structures. [source]

    The Tautomeric Forms of Cyameluric Acid Derivatives,

    CHEMISTRY - A EUROPEAN JOURNAL, Issue 4 2007
    Nadia
    Abstract The tautomerism of cyameluric acid C6N7O3H3 (1,a), cyamelurates and other heptazine derivatives has recently been studied by several theoretical investigations. In this experimental study we prepared stannyl and silyl derivatives of cyameluric acid (1,a): C6N7O3[Sn(C4H9)3]3 (3,a), C6N7O3[Sn(C2H5)3]3 (3,b), and C6N7O3[Si(CH3)3]3 (4). In order to investigate the structure of 1,a the mono- and dipotassium cyamelurate hydrates K(C6N7O3H2),2,H2O (5) and K2(C6N7O3H),1,H2O (6) were synthesized by UV/Vis-controlled titration of a potassium cyamelurate solution with aqueous hydrochloric acid. Compounds 3,6 were characterized by FTIR and solid-state NMR spectroscopy as well as simultaneous thermal analysis (TGA, DTA). The single crystal X-ray structures of the salts 5 and 6 show that the hydrogen atoms in both anions are localized on the peripheral nitrogen atoms. This indicates,in combination with the solid-state NMR studies,that the most stable tautomer of solid 1,a is the triketo form with C3h symmetry. However, derivatives of both the hydroxyl and the amido tautomers may be formed depending on the substituent atoms: The spectroscopic data and single crystal structures of compounds C6N7O3[Si(CH3)3]3 (4) and the solvate C6N7O3[Sn(C2H5)3]3,C2H4Cl2 (3,b,) show that the former is derived from the symmetric trihydroxy form of 1,a, while 3,b, crystallizes as a chain-like polymer, which contains the tin atoms as multifunctional building blocks, that is, bridging pentacoordinated Et3SnO2 and Et3SnON units as well as non-bridging four-coordinated Et3SnN units. The cyameluric nucleus is part of the polymeric chains of C6N7O3[Sn(C2H5)3]3,C2H4Cl2 (3,b,), by the action of both tautomeric forms of cyameluric acid, the amide and the ester form. [source]