DOI: 10.5281/zenodo.11961787
title: RODIN X-ray Diffraction Data 2360287

description: This dataset is part of the Resource of Diffraction Images Newcastle (RODIN), intended for the teaching of crystallography. More information about RODIN can be found on the CCDC website, as well as in the following article: https://doi.org/10.1021/acs.jchemed.4c00797

RODIN was created for educational purposes and is ideal for teaching at secondary school and University level. We also encourage its use for teaching early-stage researchers crystallographic data processing and training new diffractometer users. The diffraction images from this project can be downloaded from Zenodo and used in teaching. You can use this resource to help students understand how to go from diffraction images to a solved crystal structure. Please note that structures from these datasets are already in the Cambridge Structural Database (CSD) and you should not submit your final structure solution to the CSD or publish them, they are intended for teaching purposes only. The diffraction images are provided under a CC-BY license. 

The zip file contains X-ray diffraction images for 5-methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile (R polymorph) collected using Bruker instrumentation. A final structure solution for this data can be found in the CSD. 

This data is part of a collection of measurements of different polymorphs of 5-methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile; images for Y polymorph using Bruker instrumentation (10.5281/zenodo.11960251) are also available, as well as ON polymorph (10.5281/zenodo.11923793) and Y polymorph (10.5281/zenodo.11922803) and R polymorph (10.5281/zenodo.11921904) using Rigaku instrumentation.

The tables below summarise the data collection parameters for the experiment.

 

General information






Project



Resource of Diffraction Images Newcastle (RODIN)





Collection Site



 Newcastle University, UK





Sample Label

pgw240057




Linked CCDC number

2360287




CSD Refcode



QAXMEH88





 

Instrument information






Instrument

three-circle diffractometer




Instrument type

Bruker D8 Venture




Instrument manufacturer

Bruker




Detector

Bruker Photon II area detector




Detector type

Hybrid area detector




X-ray source

microfocus sealed X-ray tube




X-ray source type

Incoatec microfocus 3.0 (cu) X-ray Source




X-ray monochromator

mirror optics




 

Experimental information






Collection probe

x-ray




Radiation type

CuK\a




Wavelength (Å)

1.54178




Collection temperature (K)

150.0(2)




Collection pressure



Sample was collected at atmospheric pressure





 

Crystal information






Chemical name

5-methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile




Chemical formula

C12 H9 N3 O2 S




Crystal max size (mm)

0.22




Crystal mid size (mm)

0.14




Crystal min size (mm)

0.11




Crystal colour

red




Crystal habit

prism




Sample preparation



Crystal grown using ENaCt method with dichloroethane solvent. 





 

Software information






Software for data collection

Bruker Instrument Service v6.2.6




 

File information






Image folders



.\xxx.sfrm





Image format



.sfrm (Bruker proprietary image format)





Additional files



Crystal Images:

./pgw240057.vzs