Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2239087
Preview
| Coordinates | 2239087.cif |
|---|---|
| Structure factors | 2239087.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 5,5,7,12,12,14-Hexamethyl-1,8-bis(4-nitrobenzyl)-1,4,8,11-tetraazacyclotetradecane |
|---|---|
| Formula | C30 H46 N6 O4 |
| Calculated formula | C30 H46 N6 O4 |
| SMILES | [C@H]1(C)N(Cc2ccc(cc2)N(=O)=O)CCNC(C[C@H](C)N(Cc2ccc(N(=O)=O)cc2)CCNC(C1)(C)C)(C)C |
| Title of publication | 5,5,7,12,12,14-Hexamethyl-1,8-bis(4-nitrobenzyl)-1,4,8,11-tetraazacyclotetradecane |
| Authors of publication | Gayathri, K.; Sathya, S.; Usha, G.; Ramanjaneya Reddy, G.; Balasubramanian, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | o50 |
| a | 8.6407 ± 0.0004 Å |
| b | 9.1433 ± 0.0003 Å |
| c | 11.0008 ± 0.0005 Å |
| α | 107.742 ± 0.002° |
| β | 104.898 ± 0.002° |
| γ | 102.372 ± 0.002° |
| Cell volume | 758.45 ± 0.06 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0755 |
| Residual factor for significantly intense reflections | 0.0506 |
| Weighted residual factors for significantly intense reflections | 0.1575 |
| Weighted residual factors for all reflections included in the refinement | 0.1848 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.956 |
| Diffraction radiation wavelength | 0.71073 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. |
2239087.cif 2239087.hkl |
| 181890 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239087.cif 2239087.hkl |
| 181309 | 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 2/23/90. |
2239087.cif 2239087.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. |
2239087.cif 2239087.hkl |
| 104976 | 2014-03-11 | cif/ hkl/ Adding structures of 2239087 via cif-deposit CGI script. |
2239087.cif 2239087.hkl |
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.