Research Data Leeds Repository

Citation

Rosbottom, Ian and Ma, CaiYun and Turner, Thomas and O’Connell, Roisin and Loughrey, Jonathan and Sadiq, Ghazala and Davey, Roger and Roberts, Kevin J. (2017) Data associated with 'Influence of Solvent Composition on the Crystal Morphology and Structure of p-aminobenzoic acid crystallised from mixed ethanol and nitromethane solutions'. University of Leeds. [Dataset] https://doi.org/10.5518/223

Dataset description

Raw data for the article 'Influence of Solvent Composition on the Crystal Morphology and Structure of p-aminobenzoic acid crystallised from mixed ethanol and nitromethane solutions'

Keywords:	solvates, solvation structure, molecular and synthonic modelling, mixed solvent crystallisation, crystal morphology, π-π stacking interactions, hydrogen bonding, crystal and surface chemistry, solubility and solution ideality, grid search methods, PXRD, single crystal XRD, Rietveld refinement, p-aminbenzoic acid, ethanol, nitromethane
Subjects:	F000 - Physical sciences > F100 - Chemistry > F130 - Structural chemistry > F131 - Crystallography
Divisions:	Faculty of Engineering and Physical Sciences > School of Chemical and Process Engineering
Related resources:	Location Type https://doi.org/10.1021/acs.cgd.7b00425 Publication https://eprints.whiterose.ac.uk/120431/ Publication
License:	Creative Commons Attribution 4.0 International (CC BY 4.0)
Date deposited:	23 Oct 2017 14:55
URI:	https://archive.researchdata.leeds.ac.uk/id/eprint/270
Additional details Additional details Creators or authors: Creators ORCID Other ID Email Primary affiliation Primary affiliation ID Primary affiliation ID type Secondary affiliation Secondary affiliation ID Secondary affiliation ID type Rosbottom, Ian https://orcid.org/0000-0001-6342-3973 University of Leeds https://ror.org/024mrxd33 ror Ma, CaiYun https://orcid.org/0000-0002-4576-7411 University of Leeds https://ror.org/024mrxd33 ror Turner, Thomas https://orcid.org/0000-0003-3776-2044 University of Leeds https://ror.org/024mrxd33 ror O’Connell, Roisin https://orcid.org/0000-0002-5379-7573 University of Leeds https://ror.org/024mrxd33 ror Loughrey, Jonathan University of Leeds https://ror.org/024mrxd33 ror Sadiq, Ghazala https://orcid.org/0000-0001-6638-8464 University of Manchester https://ror.org/027m9bs27 ror Davey, Roger https://orcid.org/0000-0002-4690-1774 University of Manchester https://ror.org/027m9bs27 ror Roberts, Kevin J. https://orcid.org/0000-0002-1070-7435 University of Leeds https://ror.org/024mrxd33 ror Type of data: Dataset Research funders: EPSRC Grant numbers: EP/I014446/1 Publication date: 2017 Resource language: English Metadata language: English Research project title: Molecules, Clusters and Crystals: A Multi-Scale Approach to Understanding Kinetic Pathways in Crystal Nucleation from Solution Publisher: University of Leeds Contact email: I.Rosbottom@leeds.ac.uk Last Modified: 12 Aug 2024 10:54

Files

Documentation

Dataset description [812B] Dataset description [812B] Dataset description [812B] Security: Anyone File name: readme.txt Content type: Documentation Mime-Type: text/plain License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 812B

Data

Raw XRD data [146kB] Raw XRD data [146kB] Raw XRD data [146kB] Security: Anyone File name: raw_XRD_data.zip Content type: Data Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 146kB

Bonding analysis [84kB] Bonding analysis [84kB] Bonding analysis [84kB] Security: Anyone File name: opt.bon Content type: Data License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 84kB