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Dataset in support of the thesis 'Developing the application of the Crystalline Sponge Method'

Dataset in support of the thesis 'Developing the application of the Crystalline Sponge Method'
Dataset in support of the thesis 'Developing the application of the Crystalline Sponge Method'
Crystallographic Structures, NMR Spectra, and PIXEL Calculations for Crystalline Sponges Supplementary data for the University of Southampton Doctoral Thesis "Developing the application of the Crystalline Sponge Method" by Robert C. Carroll (2024). The dataset includes: C3_Biaryl_Crystalline_Sponge_CIFs.zip C4_4-methylbenzophenone_Design_of_Experiments_CIFs.zip C4_Santonin_Design_of_Experiments_CIFs.zip C4_BBA-8_12-OMe_Design_of_Experiments_CIFs.zip C5_Biaryl_Conventional_SCXRD_CIFs.zip C5_Biaryl_Crystalline_Sponge_CIFs.zip C5_NMR_Spectra.zip C5_PIXEL_Calculations.zip Crystallographic information files (CIFs) for all structures determined; these contain experimental data collection parameters, structure solution and refinements details, structure factors and a complete description of the crystal structure parameters. PIXEL calculations detail intermolecular interaction energies for a smaller subset of molecules. CIFs require specialist software for viewing, such as Olex2 or CCDC Mercury. NMR spectra require specialist software for viewing, such as MestReNova or BrukerTopspin. PIXEL calculation outputs may be viewed with standard text editors. The research was funded by EP/W02098X/1 The data is accessible under CC BY license
University of Southampton
Carroll, Robert Christopher
94d92c13-aec3-4d94-a7d4-7a4477b1eb64
Coles, Simon
3116f58b-c30c-48cf-bdd5-397d1c1fecf8
Carroll, Robert Christopher
94d92c13-aec3-4d94-a7d4-7a4477b1eb64
Coles, Simon
3116f58b-c30c-48cf-bdd5-397d1c1fecf8

Carroll, Robert Christopher (2024) Dataset in support of the thesis 'Developing the application of the Crystalline Sponge Method'. University of Southampton doi:10.5258/SOTON/D3135 [Dataset]

Record type: Dataset

Abstract

Crystallographic Structures, NMR Spectra, and PIXEL Calculations for Crystalline Sponges Supplementary data for the University of Southampton Doctoral Thesis "Developing the application of the Crystalline Sponge Method" by Robert C. Carroll (2024). The dataset includes: C3_Biaryl_Crystalline_Sponge_CIFs.zip C4_4-methylbenzophenone_Design_of_Experiments_CIFs.zip C4_Santonin_Design_of_Experiments_CIFs.zip C4_BBA-8_12-OMe_Design_of_Experiments_CIFs.zip C5_Biaryl_Conventional_SCXRD_CIFs.zip C5_Biaryl_Crystalline_Sponge_CIFs.zip C5_NMR_Spectra.zip C5_PIXEL_Calculations.zip Crystallographic information files (CIFs) for all structures determined; these contain experimental data collection parameters, structure solution and refinements details, structure factors and a complete description of the crystal structure parameters. PIXEL calculations detail intermolecular interaction energies for a smaller subset of molecules. CIFs require specialist software for viewing, such as Olex2 or CCDC Mercury. NMR spectra require specialist software for viewing, such as MestReNova or BrukerTopspin. PIXEL calculation outputs may be viewed with standard text editors. The research was funded by EP/W02098X/1 The data is accessible under CC BY license

Text
D3135_readme.txt - Dataset
Available under License Creative Commons Attribution.
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C3_Biaryl_Crystalline_Sponge_CIFs.zip - Dataset
Available under License Creative Commons Attribution.
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C4_BBA-8_12-OMe_Design_of_Experiments_CIFs.zip - Dataset
Available under License Creative Commons Attribution.
Download (45MB)
Archive
C4_Santonin_Design_of_Experiments_CIFs.zip - Dataset
Available under License Creative Commons Attribution.
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C4_4-methylbenzophenone_Design_of_Experiments_CIFs.zip - Dataset
Available under License Creative Commons Attribution.
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Archive
C5_Biaryl_Conventional_SCXRD_CIFs.zip - Dataset
Available under License Creative Commons Attribution.
Download (1MB)
Archive
C5_Biaryl_Crystalline_Sponge_CIFs.zip - Dataset
Available under License Creative Commons Attribution.
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Archive
C5_NMR_Spectra.zip - Dataset
Available under License Creative Commons Attribution.
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Archive
C5_PIXEL_Calculations.zip - Dataset
Available under License Creative Commons Attribution.
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More information

Published date: 13 September 2024
Related URLs:
Learn more about School of Chemistry research

Identifiers

Local EPrints ID: 493826
URI: http://eprints.soton.ac.uk/id/eprint/493826
DOI: doi:10.5258/SOTON/D3135
PURE UUID: 9680f571-05a0-4292-a54a-586e7eb7a39c
ORCID for Robert Christopher Carroll: ORCID iD orcid.org/0000-0001-9249-4033
ORCID for Simon Coles: ORCID iD orcid.org/0000-0001-8414-9272

Catalogue record

Date deposited: 13 Sep 2024 16:47
Last modified: 21 Sep 2024 02:03

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Contributors

Creator: Robert Christopher Carroll ORCID iD
Research team head: Simon Coles ORCID iD

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