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Information card for entry 4030978
Preview
| Coordinates | 4030978.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H8 I N S |
|---|---|
| Calculated formula | C13 H8 I N S |
| 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 | 7.8592 ± 0.0003 Å |
| b | 15.6109 ± 0.0005 Å |
| c | 9.489 ± 0.0006 Å |
| α | 90° |
| β | 90.895 ± 0.006° |
| γ | 90° |
| Cell volume | 1164.06 ± 0.09 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.034 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for all reflections | 0.0844 |
| Weighted residual factors for significantly intense reflections | 0.0826 |
| Weighted residual factors for all reflections included in the refinement | 0.0844 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9994 |
| 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. |
4030978.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. |
4030978.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. |
4030978.cif |
| 140170 | 2015-07-05 | cif/ Updating files of 4030978, 4030979, 4030980, 4030981 Original log message: Adding full bibliography for 4030978--4030981.cif. |
4030978.cif |
| 136623 | 2015-05-16 | cif/ Adding structures of 4030978, 4030979, 4030980, 4030981 via cif-deposit CGI script. |
4030978.cif |
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Users of the data should acknowledge the original authors of the
structural data.