Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2105869
Preview
| Coordinates | 2105869.cif |
|---|---|
| Structure factors | 2105869.hkl |
| Original paper (by DOI) | HTML |
| Common name | Pyridine-N-oxide |
|---|---|
| Chemical name | Pyridine-N-oxide |
| Formula | C5 H5 N O |
| Calculated formula | C5 H5 N O |
| SMILES | n1(=O)ccccc1 |
| Title of publication | Isothermal and isochoric crystallization of highly hygroscopic pyridine <i>N</i>-oxide of aqueous solution |
| Authors of publication | Patyk, Ewa; Marciniak, Jedrzej; Tomkowiak, Hanna; Katrusiak, Andrzej; Merz, Klaus |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | 487 - 491 |
| a | 5.498 ± 0.0008 Å |
| b | 5.498 ± 0.0008 Å |
| c | 13.334 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 403.06 ± 0.12 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0641 |
| Residual factor for significantly intense reflections | 0.061 |
| Weighted residual factors for significantly intense reflections | 0.1721 |
| Weighted residual factors for all reflections included in the refinement | 0.1755 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.188 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181877 (current) | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/58. |
2105869.cif 2105869.hkl |
| 180916 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/58. |
2105869.cif 2105869.hkl |
| 176768 | 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. |
2105869.cif 2105869.hkl |
| 171462 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 2. |
2105869.cif 2105869.hkl |
| 115010 | 2014-06-01 | cif/ hkl/ Adding structures of 2105865, 2105866, 2105867, 2105868, 2105869 via cif-deposit CGI script. |
2105869.cif 2105869.hkl |
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.