Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7111369
Preview
| Coordinates | 7111369.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H22 N2 O3 |
|---|---|
| Calculated formula | C24 H22 N2 O3 |
| SMILES | c1(ccc(Oc2ccc(cc2)N)cc1)N.Oc1ccc(cc1)c1ccc(O)cc1 |
| Title of publication | Crystal engineering in the aminophenols. Novel carborundum network in a supramolecular homologous series |
| Authors of publication | Dey, Archan; Desiraju, Gautam R.; Mondal, Raju; Howard, Judith A. K. |
| Journal of publication | Chemical Communications |
| Year of publication | 2004 |
| Journal issue | 22 |
| Pages of publication | 2528 - 2529 |
| a | 5.4647 ± 0.0001 Å |
| b | 7.9338 ± 0.0002 Å |
| c | 43.4412 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1883.43 ± 0.07 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.049 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.1114 |
| Weighted residual factors for all reflections included in the refinement | 0.1168 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180227 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/13. |
7111369.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 {}' |
7111369.cif |
| 96461 | 2014-01-29 | cif/ Adding structures of 7111369, 7111370, 7111371 via cif-deposit CGI script. |
7111369.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.