Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2227022
Preview
| Coordinates | 2227022.cif |
|---|---|
| Structure factors | 2227022.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,10-Bis(3-bromophenyl)-3,7,11,15-tetraoxa-8,16- diazatricyclo[12.2.1.1^6,9^]octadeca-1(16),6(18),8,14(17)-tetraene |
|---|---|
| Formula | C24 H20 Br2 N2 O4 |
| Calculated formula | C24 H20 Br2 N2 O4 |
| SMILES | Brc1cccc(c1)[C@@H]1OCCc2onc(c2)[C@H](OCCc2cc1no2)c1cccc(c1)Br |
| Title of publication | 2,10-Bis(3-bromophenyl)-3,7,11,15-tetraoxa-8,16-diazatricyclo[12.2.1.1^6,9^]octadeca-1(16),6(18),8,14(17)-tetraene |
| Authors of publication | Ha, Kwang; Park, Sae Byul; Lee, Young Ju; Kim, Hyung Jin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | o2120 |
| a | 5.6446 ± 0.0004 Å |
| b | 7.3703 ± 0.0005 Å |
| c | 13.701 ± 0.001 Å |
| α | 93.735 ± 0.001° |
| β | 99.564 ± 0.001° |
| γ | 102.363 ± 0.001° |
| Cell volume | 546.03 ± 0.07 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0832 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.0876 |
| Weighted residual factors for all reflections included in the refinement | 0.1523 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.3 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2227022.cif 2227022.hkl |
| 181191 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/70. |
2227022.cif 2227022.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227022.cif 2227022.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227022.cif 2227022.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. | 2227022.cif 2227022.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227022.cif 2227022.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2227022.cif 2227022.hkl |
| 1553 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-E-2010_08/. |
2227022.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.