Crystal Structure ofN,N′-Di-tert-Butylurea as a N,O-Donating Ligand

Gelmboldt, V. O.; Filinchuk, Yaroslav; Короева, Л. В.

doi:10.1023/b:ruco.0000003440.74464.4a

Cited by 3 publications

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“…The A-B-A-B columns are not aligned leading to a chequerboard pattern. (d) An A-B-A-B containing structure in P2 1 2 1 2 1 (EYOMAG;Gel'mbol'dt et al, 2003). The molecular centres of the independent molecules are found at 0 and 1 molecules in the unit cell in 2729/4934 (55.3%) of structures.…”

Section: Geometry Of the Energetically Significant Asymmetric Unitmentioning

confidence: 99%

Spatial arrangement of molecules in homomolecular Z' = 2 structures

Pidcock

2006

Acta Crystallogr Sect B

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The Box Model of crystal packing describes unit cells in terms of a limited number of arrangements of molecular building blocks. An analysis of Z' < or = 1 structures has shown that cell dimensions are related to molecular dimensions in a systematic way and that the spatial arrangement of molecules in crystal structures is very similar, irrespective of Z or space group. In this paper it is shown that the spatial arrangement of molecules in Z' = 2 structures are, within the context of the Box Model, very similar to that found for Z' < or = 1 structures. The absence of crystallographic symmetry does not appear to affect correlations between molecular dimensions and cell dimensions, or between the packing patterns and the positions of molecules in the unit cell, established from the analysis of Z' < or = 1 structures. The preference shown by Z' = 2 structures for low surface-area packing patterns and the observation that strong energetic interactions are most often found between the large faces of the independent molecules reaffirms the importance of molecular shape in crystal packing.

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Section: Geometry Of the Energetically Significant Asymmetric Unitmentioning

confidence: 99%

Spatial arrangement of molecules in homomolecular Z' = 2 structures

Pidcock

2006

Acta Crystallogr Sect B

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“…The co-crystallized di-tert-butyl urea has metrical parameters identical within experimental error to the three structures in the literature (Gel'bol'dt et al, 2003(Gel'bol'dt et al, , 2005So et al, 2014). ORTEP representation of tert-butylcyanamide anions bound side-on and end-on and 1,3-di-tert-butyl urea, with displacement ellipsoids drawn at the 50% probability level.…”

Section: Structural Commentarymentioning

confidence: 66%

“…Both N-H groups on the urea molecule are oriented toward N2, the internal nitrogen in the end-on bound cyanamide anion, at distances of 2.41 and 2.36 Å . Gel'bol'dt et al, 2003Gel'bol'dt et al, , 2005 and one structure has the urea co-crystallized with [Ce( (So et al, 2014).…”

Section: Supramolecular Featuresmentioning

confidence: 99%

Reductive cleavage of N,N′-di-tert-butylcarbodiimide generates tert-butylcyanamide ligands, (Me₃CNCN)⁻, that bind potassium both end-on and side-on in the same single crystal

Chung

Evans

2020

Acta Cryst E

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N,N′-Di-tert-butylcarbodiimide, Me3CN=C=NCMe3, undergoes reductive cleavage in the presence of the GdII complex, [K(18-crown-6)2][GdII(NR 2)3] (R = SiMe3), to form a new type of ligand, the tert-butylcyanamide anion, (Me3CNCN)−. This new ligand can bind metals with one or two donor atoms as demonstrated by the isolation of a single crystal containing potassium salts of both end-on and side-on bound tert-butylcyanamide anions, (Me3CNCN)−. The crystal contains [K(18-crown-6)(H2O)][NCNCMe3-kN], in which one ( t BuNCN)− anion is coordinated end-on to potassium ligated by 18-crown-6 and water, as well as [K(18-crown-6)][η2-NCNCMe3], in which an 18-crown-6 potassium is coordinated side-on to the terminal N—C linkage. This single crystal also contains one equivalent of 1,3-di-tert-butyl urea, (C9H20N2O), which is involved in hydrogen bonding that may stabilize the whole assembly, namely, aqua(tert-butylcyanamidato)(1,4,7,10,13,16-hexaoxacyclooctadecane)potassium(I)–(tert-butylcyanamidato)(1,4,7,10,13,16-hexaoxacyclooctadecane)potassium(I)–N,N′-di-tert-butylcarbodiimide (1/1/1) [K(C5H9N2)(C12H24O6)]·[K(C5H9N2)(C12H24O6)(H2O)]·C9H20N2.

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“…The parameters of hydrogen bonds are listed in Table 3. A brief description of the structural parameters of DTBU is given in [8].…”

Section: Introductionmentioning

confidence: 99%

Interaction of Fluosilicic Acid with N-tert-Butyl-Substituted Urea. Crystal Structure of N,N-Di-tert-butylurea

2005

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Fluosilicic acid reacts with solutions of N , N -di-tert-butylurea (DTBU) in methanol or acetone to form crystalline compounds 2DTBU · H 2 SiF 6 and 2DTBU · H 2 SiF 6 · åÂ 2 ëé , which were characterized by the IR and 19 F NMR spectra and mass spectroscopy supplemented by theoretical calculations. According to the data of IR and 19 F NMR spectra, the complexes are hexafluorosilicates of O-protonated DTBU. They undergo hydrolysis in organic media with water traces; their solubility in water is very low (0.10 and 0.14 wt %, respectively). In the DTBU structure, two independent ligand molecules are joined by hydrogen bonds NH···O (N···O) 2.888(5)-2.944(5) Å).

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Crystal Structure ofN,N′-Di-tert-Butylurea as a N,O-Donating Ligand

Cited by 3 publications

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Spatial arrangement of molecules in homomolecular Z' = 2 structures

Spatial arrangement of molecules in homomolecular Z' = 2 structures

Reductive cleavage of N,N′-di-tert-butylcarbodiimide generates tert-butylcyanamide ligands, (Me₃CNCN)⁻, that bind potassium both end-on and side-on in the same single crystal

Interaction of Fluosilicic Acid with N-tert-Butyl-Substituted Urea. Crystal Structure of N,N-Di-tert-butylurea

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Crystal Structure ofN,N′-Di-tert-Butylurea as a N,O-Donating Ligand

Cited by 3 publications

References 0 publications

Spatial arrangement of molecules in homomolecular Z' = 2 structures

Spatial arrangement of molecules in homomolecular Z' = 2 structures

Reductive cleavage of N,N′-di-tert-butylcarbodiimide generates tert-butylcyanamide ligands, (Me3CNCN)−, that bind potassium both end-on and side-on in the same single crystal

Interaction of Fluosilicic Acid with N-tert-Butyl-Substituted Urea. Crystal Structure of N,N-Di-tert-butylurea

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Reductive cleavage of N,N′-di-tert-butylcarbodiimide generates tert-butylcyanamide ligands, (Me₃CNCN)⁻, that bind potassium both end-on and side-on in the same single crystal