Enantiopure Ibuprofen - Sample 3 NanED, Data ESR1 & ESR2

General Information

Project
NanED (www.naned.eu)

ESR Project
ESR1 & ESR2

Instrumental

Instrument
Zeiss Libra 120

Radiation source
LaB6

Accelerating voltage
120 kV

Wavelength
0.0335 Å

Probe Type
Nanodiffraction

Beam Diameter
600 nm

Beam Convergence
Parallel beam

Detector
Timepix Single Electron Detector

Number of pixels in the image
512 x 512

Physical pixel size
55 µm * 55 µm

Effective camera length
180 mm

Calibration constant
0.004815 Å-1/pixel

Sample description

Name
Ibuprofen

Chemical composition
C13H18O2

Sample source
Thermo Scientific (catalog. No: 333200050, lot: A0424385)

Sample preparation
Crushed between two glass slides

Experimental

Data type
3D Electron Diffraction (3D-ED)

Data collection method
Continuous Rotation Electron Diffraction (CRED)

Rotation Speed
1.125 º/s

Temperature
95.15 K

Number of crystals contributing to the dataset
1

Number of experimental frames
226

Tilt range, tilt step
-60º to +55, 0.5º

Exposure time per frame
450 ms

Software

Software used for data collection
WinTEM (Zeiss), Digistar (NanoMEGAS) and Sophy (Software for Physics)

Software used for processing
Pets2

Software used for solution
Shelxt

Software used for refinement
Jana, Olex2

Authorship and bibliography

Author(s) of the data
Moussa Diame FAYE (ESR1) & Vincentia Emerson Agbemeh (ESR2)

Related data

Publication(s)

Precession:

General Information

Project
NanED (www.naned.eu)

ESR Project
ESR1 & ESR2

Instrumental

Instrument
Zeiss Libra 120

Radiation source
LaB6

Accelerating voltage
120 kV

Wavelength
0.0335 Å

Probe Type
Nanodiffraction

Beam Diameter
150 nm

Beam Convergence
Parallel beam

Detector
Timepix Single Electron Detector

Number of pixels in the image
512 x 512

Physical pixel size
55 µm * 55 µm

Effective camera length
180 mm

Calibration constant
0.004815 Å-1/pixel

Sample description

Name
Ibuprofen

Chemical composition
C13H18O2

Sample source
Thermo Scientific (catalog. No: 333200050, lot: A0424385)

Sample preparation
Crushed between two glass slides

Experimental

Data type
3D Electron Diffraction (3D-ED)

Data collection method
Precession

Precession Semiangle
1º  

Temperature
95.15 K

Number of crystals contributing to the dataset
1

Number of experimental frames
104

Tilt range, tilt step
-60 to +55, 1º

Exposure time per frame
1000 ms

Software

Software used for data collection
WinTEM (Zeiss), Digistar (NanoMEGAS) and Sophy (Software for Physics)

Software used for processing
PETS2

Software used for solution
Shelxt

Software used for refinement
Jana

Authorship and bibliography

Author(s) of the data
Moussa Diame FAYE (ESR1) & Vincentia Emerson Agbemeh (ESR2)

Related data

Publication(s)