Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4120651
Preview
| Coordinates | 4120651.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H15 N3 |
|---|---|
| Calculated formula | C15 H15 N3 |
| SMILES | c1([nH]ccc1)C(c1ccncc1)(c1[nH]ccc1)C |
| Title of publication | Thermodynamic Characterization of Halide-π Interactions in Solution Using "Two-Wall" Aryl Extended Calix[4]pyrroles as Model System. |
| Authors of publication | Adriaenssens, Louis; Gil-Ramírez, Guzmán; Frontera, Antonio; Quiñonero, David; Escudero-Adán, Eduardo C; Ballester, Pablo |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 8 |
| Pages of publication | 3208 |
| a | 26.445 ± 0.005 Å |
| b | 29.271 ± 0.005 Å |
| c | 6.4052 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4958.1 ± 1.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0697 |
| Residual factor for significantly intense reflections | 0.059 |
| Weighted residual factors for significantly intense reflections | 0.1459 |
| Weighted residual factors for all reflections included in the refinement | 0.1533 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4120651.cif |
| 178983 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/06. |
4120651.cif |
| 106642 | 2014-03-15 | cif/ Adding structures of 4120651 via cif-deposit CGI script. |
4120651.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.