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

578518-mythen_summed.xye

Creators

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

Files

Files (740.5 kB)

Name Size Download all
md5:52d271ed1cac29c1d757c72ba048725b
740.5 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 Phe
Additive - concentration 1.25
Additive - ChEBI URL https://www.ebi.ac.uk/chebi/CHEBI:17295
Additive - ChEBI molecule class URLs https://www.ebi.ac.uk/chebi/CHEBI:28044
https://www.ebi.ac.uk/chebi/CHEBI:73690
https://www.ebi.ac.uk/chebi/CHEBI:15705
https://www.ebi.ac.uk/chebi/CHEBI:83813
Additive - ChEBI molecule class names phenylalanine
erythrose 4-phosphate/phosphoenolpyruvate family amino acid
L-α-amino acid
proteinogenic amino acid
Additive - name L-phenylalanine
Additive - IUPAC name (2S)-2-amino-3-phenylpropanoic acid
Additive - formula C9H11NO2
Additive - mass 165.192
Additive - canonical SMILES NC@@H (Cc1ccccc1)C(=O)O
Additive - standard InChI InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
Additive - standard InChIKey COLNVLDHVKWLRT-QMMMGPOBSA-N
Calcite phase present True
Calcite unit-cell length a 4.99504
Calcite unit-cell length b 4.99504
Calcite unit-cell length c 17.06757
Calcite unit-cell angle alpha 90.0
Calcite unit-cell angle beta 90.0
Calcite unit-cell angle gamma 120.0
Calcite weight percentage 38.74132
Vaterite phase present True
Vaterite unit-cell length a 4.12609
Vaterite unit-cell length b 4.12609
Vaterite unit-cell length c 8.47346
Vaterite unit-cell angle alpha 90.0
Vaterite unit-cell angle beta 90.0
Vaterite unit-cell angle gamma 120.0
Vaterite weight percentage 61.25868
Structure ID 578518-mythen_summed
Descriptive chemical formula CaCO3
Reduced chemical formula CCaO3
Hill chemical formula CCaO3
Anonymous chemical formula A3BC
Weighted pattern R-factor (R_wp) 6.46528
Goodness of Fit 8.06393
Maximum Intensity 921588.34
Additive - pKa (COOH group) 2.18
Additive - pKb (NH2 group) 9.09
Additive - pI 5.48
Degree of Crystallinity 57.36999