Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2105697
Preview
| Coordinates | 2105697.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | glycine |
|---|---|
| Formula | C2 H5 N O2 |
| Calculated formula | C2 H5 N O2 |
| SMILES | [O-]C(=O)C[NH3+] |
| Title of publication | Structural characterization of crystals of α-glycine during anomalous electrical behaviour |
| Authors of publication | Langan, Paul; Mason, Sax A.; Myles, Dean; Schoenborn, Benno P. |
| Journal of publication | Acta Crystallographica Section B Structural Science |
| Year of publication | 2002 |
| Journal volume | 58 |
| Journal issue | 4 |
| Pages of publication | 728 |
| a | 5.0999 ± 0.0003 Å |
| b | 11.9516 ± 0.0006 Å |
| c | 5.4594 ± 0.0003 Å |
| α | 90° |
| β | 111.781 ± 0.002° |
| γ | 90° |
| Cell volume | 309 ± 0.03 Å3 |
| Cell temperature | 301 ± 2 K |
| Ambient diffraction temperature | 301 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0297 |
| Residual factor for significantly intense reflections | 0.0267 |
| Weighted residual factors for significantly intense reflections | 0.0602 |
| Weighted residual factors for all reflections included in the refinement | 0.0614 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.154 |
| Diffraction radiation probe | neutron |
| Diffraction radiation wavelength | 0.8395 Å |
| Diffraction radiation type | neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176768 (current) | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105697.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
2105697.cif |
| 129076 | 2014-12-26 | Fixing formulae and Z values for several entries |
2105697.cif |
| 106285 | 2014-03-15 | cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ | codid2file \ | xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually. |
2105697.cif |
| 94333 | 2014-01-23 | cif/ Adding structures of 2105696, 2105697, 2105698, 2105699, 2105700, 2105701 via cif-deposit CGI script. |
2105697.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.