Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2101893
Preview
| Coordinates | 2101893.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | (E)-3,3'-dimethylazobenzene |
|---|---|
| Formula | C14 H14 N2 |
| Calculated formula | C14 H14 N2 |
| SMILES | Cc1cccc(c1)/N=N/c1cccc(c1)C |
| Title of publication | Molecular Motion and Conformational Interconversion of Azobenzenes in Crystals as Studied by X-ray Diffraction |
| Authors of publication | Harada, J.; Ogawa, K.; Tomoda, S. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 1997 |
| Journal volume | 53 |
| Journal issue | 4 |
| Pages of publication | 662 - 672 |
| a | 13.819 ± 0.003 Å |
| b | 11.805 ± 0.003 Å |
| c | 7.501 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1223.6 ± 0.4 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.145 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for all reflections | 0.1614 |
| Weighted residual factors for significantly intense reflections | 0.1252 |
| Goodness-of-fit parameter for all reflections | 0.997 |
| Goodness-of-fit parameter for significantly intense reflections | 1.2 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo_Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277834 (current) | 2022-09-14 | cif/ Added space group information derived from the space group operation list using the 'cif_filter' program. |
2101893.cif |
| 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. |
2101893.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
2101893.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2101893.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2101893.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2101893.cif |
| 340 | 2008-04-05 | Fixing CIF files headers in the CIF files from the Acta-Cryst-B/ retrospecive deposition. |
2101893.cif |
| 326 | 2008-04-03 | Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site. |
2101893.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.