The Library
Data for Single-crystal X-ray diffraction and NMR crystallography of a 1:1 cocrystal of dithianon and pyrimethanil
Tools
Tools
Tools
Pöppler, Ann Christin, Corletta, Emily K., Pearce, Harriet, Seymour, Mark, Reid, Matthew M., Montgomery, Mark G. and Brown, Steven P. (2017) Data for Single-crystal X-ray diffraction and NMR crystallography of a 1:1 cocrystal of dithianon and pyrimethanil. [Dataset]
![[img]](https://wrap.warwick.ac.uk/style/images/fileicons/application_msword.png) |
Microsoft Word (Read me supporting information)
readme_DI_PM_cocrystal.docx - Supplemental Material Download (13Kb) |
![[img]](https://wrap.warwick.ac.uk/style/images/fileicons/application_zip.png) |
Archive (ZIP) (Dataset files)
WRAP_Acta_c.zip - Published Version Download (3091Kb) |
Official URL: http://wrap.warwick.ac.uk/85381
| Item Type: | Dataset | ||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Subjects: | Q Science > QD Chemistry S Agriculture > S Agriculture (General) |
||||||||||||||||||
| Divisions: | Faculty of Science, Engineering and Medicine > Research Centres > Molecular Organisation and Assembly in Cells (MOAC) Faculty of Science, Engineering and Medicine > Science > Physics |
||||||||||||||||||
| Type of Data: | NMR data | ||||||||||||||||||
| Library of Congress Subject Headings (LCSH): | Agricultural chemicals | ||||||||||||||||||
| Publisher: | University of Warwick, Department of Physics | ||||||||||||||||||
| Official Date: | 24 January 2017 | ||||||||||||||||||
| Dates: |
|
||||||||||||||||||
| Status: | Not Peer Reviewed | ||||||||||||||||||
| Publication Status: | Published | ||||||||||||||||||
| Media of Output (format): | .docx .txt | ||||||||||||||||||
| Access rights to Published version: | Open Access (Creative Commons) | ||||||||||||||||||
| Description: | 1. Raw files for the solid-state NMR experiments as recorded by Harriet Pearce, Emily K. Corlett and Ann-Christin Pöppler. Figure 3a: 1H (60 kHz, 600 MHz): DI_PM_60kHz_1H_600 (recorded on 06.05.2016) Figure 2: 13C CP MAS (12.5 kHz, 600 MHz): DI_PM_12_5kHz_13C_600 (recorded on 11.08.2015) Figure 3c, 4a: 1H-13C HETCOR (12.5 kHz, 500 MHz, p15 = 100 µs): DI_PM_12_5kHz_HETCOR_100 (recorded on 18.05.2016) Figure 4b: 1H-13C HETCOR (12.5 kHz, 500 MHz, p15 = 500 µs): DI_PM_12_5kHz_HETCOR_500 (recorded on 03.09.2016) Figure 4c: 1H-13C HETCOR (12.5 kHz, 500 MHz, p15 = 1000 µs): DI_PM_12_5kHz_HETCOR_1000 (recorded on 11.07.2017) Figure 3b: DI_PM_60kHz_BABA_700 2. For the calculations, the initial CIF file, the CIF file after geometry optimization and the magres-files for the full crystal structure and the single molecule are given. All calculations were run by Harriet Pearce and analyzed together with Emily K. Corlett and Ann-Christin Pöppler. DI_PM_original.cif (as determined by single-crystal X-ray diffraction) |
||||||||||||||||||
| Date of first compliant deposit: | 2 February 2017 | ||||||||||||||||||
| Date of first compliant Open Access: | 2 February 2017 | ||||||||||||||||||
| RIOXX Funder/Project Grant: |
|
||||||||||||||||||
| Related URLs: |
Request changes or add full text files to a record
Repository staff actions (login required)
 |
View Item |
Downloads
Downloads per month over past year
