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Information card for entry 4032018
Preview
| Coordinates | 4032018.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H14 I4 N2 |
|---|---|
| Calculated formula | C21 H14 I4 N2 |
| SMILES | C12c3ccccc3\C(=C/I)N2c2c(cccc2)[N+]=1c1ccccc1.I[I-]I |
| Title of publication | Formation of Benzimidazoisoquinolinium and Benzimidazoisoindolinum Cyclic Systems by the Reaction of 2-(2-Alkynylphenyl)benzimidazoles with Iodine and Iodine-Iodine Interaction Including Halogen Bonding in Their Crystal Structures. |
| Authors of publication | Matsumoto, Shoji; Kikuchi, Shu; Norita, Naoto; Masu, Hyuma; Akazome, Motohiro |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 13 |
| Pages of publication | 5322 - 5329 |
| a | 8.4577 ± 0.0005 Å |
| b | 9.7547 ± 0.0006 Å |
| c | 27.544 ± 0.0016 Å |
| α | 90° |
| β | 95.462 ± 0.001° |
| γ | 90° |
| Cell volume | 2262.1 ± 0.2 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0413 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.0876 |
| Weighted residual factors for all reflections included in the refinement | 0.1007 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.121 |
| Diffraction radiation wavelength | 0.71073 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. |
4032018.cif |
| 184169 | 2016-07-04 | cif/ Adding structures of 4032018 via cif-deposit CGI script. |
4032018.cif |
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Users of the data should acknowledge the original authors of the
structural data.