Temperature-Dependent Structural Properties of the 1,10-Decanedicarboxylic Acid/Urea Inclusion Compound

Yeo, Lily; Harris, Kenneth D. M.; Guillaume, François

doi:10.1006/jssc.1996.7218

Cited by 21 publications

(14 citation statements)

References 20 publications

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“…The experimental empty framework structures of Dianin’s compound (CSD refcode QQQESP01)42 and the urea:1,10‐decane‐dicarboxylic (NATNIF01)20 inclusion compound were minimised with the W99+DMA model, treating the generated molecular models as rigid. Molecular Dynamics calculations were carried out on 54.4×54.4×55.7 Å and 30.1×30.1×33.3 Å supercell models for Dianin’s compound and urea, respectively, using the Discovery module implemented in MaterialsStudio and the pcff forcefield 43.…”

Section: Computational Modelsmentioning

confidence: 99%

Predicting Inclusion Behaviour and Framework Structures in Organic Crystals

Cruz‐Cabeza

Day

Jones

2009

Chemistry A European J

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Section: Computational Modelsmentioning

confidence: 99%

Predicting Inclusion Behaviour and Framework Structures in Organic Crystals

Cruz‐Cabeza

Day

Jones

2009

Chemistry A European J

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“…Moreover, such topological relationships between different partners in a crystal can also be between (i) a first periodic supramolecular assembly of one component, which creates a low density packing with empty channels, interlayer spaces or interconnected tubes and (ii) a second component filling those empty spaces. Urea and thiourea, along with a lot of linear guest molecules, make these kinds of co-crystals with hexagonal symmetry 40 (Figure 13 also illustrate this concept. 41,42 Therefore, one can clearly see that there is a continuum between channel solvates and this class of compounds (co-crystals).…”

Section: Host-guest Compounds: Co-crystals At Least Partially Driven mentioning

confidence: 95%

Limits of the Co-crystal Concept and Beyond

Coquerel

2011

Pharmaceutical Salts and Co-Crystals

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In this chapter, views of co-crystals are broadened. Indeed, any classification has its limits and, clearly, the thermodynamics of heterogeneous equilibria can help to replace the concept of the co-crystal in a more general perspective. Co-crystals are nothing other than intermediate compounds. Nevertheless, the concept suffers from intrinsic uncertainties due to the numerous situations in which they can occur such as the continuum between solvate and co-crystals, hybrid salt-co-crystals, multi-epitaxy and so on. It is even possible to find the same partners with simultaneously salt-like and co-crystal-like relationships in a given crystal structure. Therefore, rather than creating questionable terms and maintaining endless semantic debates with poor added value, the scientific community should concentrate more on the three long lasting problems related to intermediate compounds listed below: 1. Prediction of intermediate compounds: indeed, apart from statistical trends (e.g. racemic compounds as detailed in this chapter), there is no way to predict the existence of an intermediate compound with acceptable reliability. 2. Prediction of the attributes of these intermediate compounds: to date the connection between structures and properties is very weak despite the evident interest. 3. How to design a process to obtain those intermediate phases with a good yield and minimum side products? Moreover these processes should fulfil the specifications for the final products such as crystallinity, crystal size distribution, morphology, and so on. These questions are really meaningful from an industrial perspective and for advancing knowledge in the organic solid state.

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“…Structural [31,[48][49][50][51][52][53] and dynamic [26][27][28][29][30][31][32][33][34][35] aspects of these phase transitions have been investigated, particularly (but not exclusively) for alkane/urea and -!-dibromoalkane/urea inclusion compounds. For many thiourea inclusion compounds with the rhombohedral host structure at ambient temperature, transformation to a monoclinic host structure occurs at sufficiently low temperature [54,55].…”

Section: Resumé Of Propertiesmentioning

confidence: 99%

“…The thiourea tunnels have larger cross-sectional area than the urea tunnels, and the urea and thiourea host structures tend to incorporate different types *VIIth French-Polish Seminar on ''Dynamics and Transformations of Molecular Materials'', pp. [53][54][55][56][57][58][59][60][61][62][63][64][65][66]. y E-mail: K.D.M.Harris@bham.ac.uk of guest molecules.…”

Section: Introductionmentioning

confidence: 99%

Local Structural Aspects of One-Dimensional Solid Inclusion Compounds

Harris

2003

Phase Transitions

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This article describes some of the fundamental scientific issues associated with urea and thiourea inclusion compounds, which are based on one-dimensional tunnel host structures, with emphasis on the local structural properties of these solids. Several approaches and strategies that may be used to investigate these properties are described. A brief resume´of other important properties of urea and thiourea inclusion compounds is also given.

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Temperature-Dependent Structural Properties of the 1,10-Decanedicarboxylic Acid/Urea Inclusion Compound

Cited by 21 publications

References 20 publications

Predicting Inclusion Behaviour and Framework Structures in Organic Crystals

Predicting Inclusion Behaviour and Framework Structures in Organic Crystals

Limits of the Co-crystal Concept and Beyond

Local Structural Aspects of One-Dimensional Solid Inclusion Compounds

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