| EPSRC Reference: |
GR/L82373/01 |
| Title: |
CRYSTAL STRUCTURE SOLUTION FOR POWDERED ORGANIC SOLIDS |
| Principal Investigator: |
Hammond, Dr RB |
| Other Investigators: |
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| Researcher Co-Investigators: |
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| Project Partners: |
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| Department: |
Mechanical & Chemical Engineering |
| Organisation: |
Heriot-Watt University |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
30 June 1998 |
Ends: |
10 May 2000 |
Value (£): |
51,846
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| EPSRC Research Topic Classifications: |
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| EPSRC Industrial Sector Classifications: |
| Pharmaceuticals and Biotechnology |
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Summary on Grant Application Form |
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Funding is requested to support a sixteen month research programme to allow the development of a routine methodology for the determination of crystal structure from powered microcrystalline organic solids to be continued. The method seeks to determine crystal structures by combining cell parameters and space group determined from X-ray diffraction data with molecular structures generated using molecular modelling techniques and crystal packing motifs generated by a computational, systematic search method. The absence of a Rietveld code specifically for refining trial structures in molecular systems has been identified as a particular deficiency which should be addressed urgently. The research described in this proposal will develop a Rietveld computer code for molecular materials.The method will allow the molecular geometry to be specified by Z matrix to best utilise pre-existing chemical knowledge and allow restraints of atomic positions, based on a molecular mechanics representation of the molecule, to be applied during refinement.
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Key Findings |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Potential use in non-academic contexts |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Impacts |
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| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
| Summary |
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| Date Materialised |
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Sectors submitted by the Researcher |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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| Project URL: |
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| Further Information: |
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| Organisation Website: |
http://www.hw.ac.uk |