Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2017780
Preview
| Coordinates | 2017780.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3,6,9,17,20,23-hexa-azapentacyclo(23.3.1.1^11,15^.0^2,6^.0^16,20^)triaconta -1(29),9,11,13,15(30),23,25,27-octaene |
|---|---|
| Formula | C24 H30 N6 |
| Calculated formula | C24 H30 N6 |
| SMILES | C1/N=C/c2cccc(c2)[C@H]2NCCN2CC/N=C/c2cc([C@H]3N(C1)CCN3)ccc2 |
| Title of publication | Conformational polymorphism in a Schiff-base macrocyclic organic ligand: an experimental and theoretical study |
| Authors of publication | Lo Presti, Leonardo; Soave, Raffaella; Longhi, Mariangela; Ortoleva, Emanuele |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 5 |
| Pages of publication | 527 - 543 |
| a | 9.8236 ± 0.0003 Å |
| b | 9.9337 ± 0.0003 Å |
| c | 12.1088 ± 0.0004 Å |
| α | 92.421 ± 0.003° |
| β | 98.77 ± 0.003° |
| γ | 107.011 ± 0.003° |
| Cell volume | 1112 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0944 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.1019 |
| Weighted residual factors for all reflections included in the refinement | 0.126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.947 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2017780.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2017780.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017780.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017780.cif |
| 4092 | 2010-12-16 | ../uploads/cif-deposit/cod/cif Adding structures of 2017772, 2017773, 2017774, 2017775, 2017776, 2017777, 2017778, 2017779, 2017780, 2017781, 2017782, 2017783, 2017784 via cif-deposit CGI script. |
2017780.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.