Project M
Published October 22, 2025 | Version v1
Dataset Open

578811-mythen_summed.xye

Creators

  • 1. Diamond Light Source
  • 2. Rosalind Franklin Institute
  • 3. Wellcome Trust
  • 4. European Synchrotron Radiation Facility

Files

Files (738.7 kB)

Name Size Download all
md5:105c8fd808b0019fc4595c6784da4889
738.7 kB Download

Additional details

Domain Specific Metadata

 
Property Value
Number of elements 3
Elements C
Ca
O
Elements ratios 0.2
0.2
0.6
Instrument synchrotron Diamond Light Source (https://www.diamond.ac.uk/Home.html)
Instrument beamline I11 (https://www.diamond.ac.uk/Instruments/Crystallography/I11/layout.html)
Instrument calibrant Si640c (https://tsapps.nist.gov/srmext/certificates/archives/640c.pdf)
Instrument wavelength 0.82571125
Instrument detector Mythen II Position Sensitive Detector
Instrument zero error 0.0032767863
Instrument zero error - further information Calibration of Si640c (https://tsapps.nist.gov/srmext/certificates/archives/640c.pdf) dataset: 578401-mythen_summedSILICON640C.xye (https://zenodo.org/records/7871450/files/578401-mythen_summedSILICON640C.xye)
Instrument axial divergence 3.26757331
Additive - label Asn
Additive - concentration 1.0
Additive - ChEBI URL https://www.ebi.ac.uk/chebi/CHEBI:17196
Additive - ChEBI molecule class URLs https://www.ebi.ac.uk/chebi/CHEBI:15705
https://www.ebi.ac.uk/chebi/CHEBI:83813
https://www.ebi.ac.uk/chebi/CHEBI:22658
https://www.ebi.ac.uk/chebi/CHEBI:22653
Additive - ChEBI molecule class names L-α-amino acid
proteinogenic amino acid
aspartate family amino acid
asparagine
Additive - name L-asparagine
Additive - IUPAC name L-asparagine
Additive - formula C4H8N2O3
Additive - mass 132.119
Additive - canonical SMILES NC(=O)CC@H (N)C(=O)O
Additive - standard InChI InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
Additive - standard InChIKey DCXYFEDJOCDNAF-REOHCLBHSA-N
Calcite phase present True
Calcite unit-cell length a 4.99356
Calcite unit-cell length b 4.99356
Calcite unit-cell length c 17.08349
Calcite unit-cell angle alpha 90.0
Calcite unit-cell angle beta 90.0
Calcite unit-cell angle gamma 120.0
Calcite weight percentage 86.60404
Vaterite phase present True
Vaterite unit-cell length a 4.12793
Vaterite unit-cell length b 4.12793
Vaterite unit-cell length c 8.47156
Vaterite unit-cell angle alpha 90.0
Vaterite unit-cell angle beta 90.0
Vaterite unit-cell angle gamma 120.0
Vaterite weight percentage 13.39596
Structure ID 578811-mythen_summed
Descriptive chemical formula CaCO3
Reduced chemical formula CCaO3
Hill chemical formula CCaO3
Anonymous chemical formula A3BC
Weighted pattern R-factor (R_wp) 5.52769
Goodness of Fit 6.90617
Maximum Intensity 1657251.72
Additive - pKa (COOH group) 2.16
Additive - pKb (NH2 group) 8.73
Additive - pI 5.41
Degree of Crystallinity 53.32147