Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4030979
Preview
| Coordinates | 4030979.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H8 I N3 |
|---|---|
| Calculated formula | C12 H8 I N3 |
| SMILES | [I+]1c2c(cccc2)c2c1cccc2.N#N=[N-] |
| Title of publication | Preparation and X-ray Structural Study of Dibenziodolium Derivatives. |
| Authors of publication | Postnikov, Pavel S.; Guselnikova, Olga A.; Yusubov, Mekhman S.; Yoshimura, Akira; Nemykin, Victor N.; Zhdankin, Viktor V. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 11 |
| Pages of publication | 5783 - 5788 |
| a | 7.4374 ± 0.0006 Å |
| b | 8.7655 ± 0.0008 Å |
| c | 9.8437 ± 0.0009 Å |
| α | 113.251 ± 0.008° |
| β | 92.4 ± 0.007° |
| γ | 111.062 ± 0.008° |
| Cell volume | 537.44 ± 0.1 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 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 | 0.0519 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for all reflections | 0.1225 |
| Weighted residual factors for significantly intense reflections | 0.1084 |
| Weighted residual factors for all reflections included in the refinement | 0.1225 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9344 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030979.cif |
| 176429 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
4030979.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4030979.cif |
| 140170 | 2015-07-05 | cif/ Updating files of 4030978, 4030979, 4030980, 4030981 Original log message: Adding full bibliography for 4030978--4030981.cif. |
4030979.cif |
| 136623 | 2015-05-16 | cif/ Adding structures of 4030978, 4030979, 4030980, 4030981 via cif-deposit CGI script. |
4030979.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.