Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7111189
Preview
| Coordinates | 7111189.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1,3,5-tris(4-hydroxyphenyl)benzene : 1,3,5-trinitrobenzene |
|---|---|
| Chemical name | 1:1 molecular complex of 1,3,5-tris(4-hydroxyphenyl)benzene and 1,3,5-trinitrobenzene |
| Formula | C30 H21 N3 O9 |
| Calculated formula | C30 H21 N3 O9 |
| SMILES | c1c(cc(cc1c1ccc(cc1)O)c1ccc(cc1)O)c1ccc(cc1)O.c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O |
| Title of publication | Unusually long cooperative chain of seven hydrogen bonds. An alternative packing type for symmetrical phenols |
| Authors of publication | Thallapally, Praveen K.; Katz, Amy K.; Carrell, H. L.; Desiraju, Gautam R. |
| Journal of publication | Chemical Communications |
| Year of publication | 2002 |
| Journal issue | 4 |
| Pages of publication | 344 |
| a | 14.534 ± 0.003 Å |
| b | 6.8663 ± 0.0014 Å |
| c | 24.375 ± 0.005 Å |
| α | 90° |
| β | 91.77 ± 0.03° |
| γ | 90° |
| Cell volume | 2431.3 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0656 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.121 |
| Weighted residual factors for all reflections included in the refinement | 0.1366 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288183 (current) | 2023-12-08 | cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name. |
7111189.cif |
| 180225 | 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 7/11/11. |
7111189.cif |
| 96337 | 2014-01-29 | cif/ Adding structures of 7111188, 7111189 via cif-deposit CGI script. |
7111189.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.