Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2231967
Preview
| Coordinates | 2231967.cif |
|---|---|
| Structure factors | 2231967.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,2'-[1,5-Bis(4-aminophenyl)-1,5- dihydrobenzo[1,2-<i>d</i>;4,5-<i>d</i>']diimidazole-2,6-diyl]diphenol |
|---|---|
| Formula | C32 H24 N6 O2 |
| Calculated formula | C32 H24 N6 O2 |
| SMILES | Nc1ccc(cc1)n1c(nc2c1cc1nc(n(c1c2)c1ccc(cc1)N)c1ccccc1O)c1ccccc1O |
| Title of publication | 2,2'-[1,5-Bis(4-aminophenyl)-1,5-dihydrobenzo[1,2-<i>d</i>;4,5-<i>d</i>']diimidazole-2,6-diyl]diphenol |
| Authors of publication | Blagus, Anita; Kaitner, Branko |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2666 - o2667 |
| a | 6.5181 ± 0.0003 Å |
| b | 13.3206 ± 0.0007 Å |
| c | 14.3081 ± 0.0007 Å |
| α | 90° |
| β | 91.68 ± 0.004° |
| γ | 90° |
| Cell volume | 1241.77 ± 0.11 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.101 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.1036 |
| Weighted residual factors for all reflections included in the refinement | 0.1234 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2231967.cif 2231967.hkl |
| 181241 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/19. |
2231967.cif 2231967.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2231967.cif 2231967.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231967.cif 2231967.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231967.cif 2231967.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2231967.cif 2231967.hkl |
| 29253 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2231967 via cif-deposit CGI script. |
2231967.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.