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Information card for entry 4032017
Preview
| Coordinates | 4032017.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H18 I4 N2 |
|---|---|
| Calculated formula | C27 H18 I4 N2 |
| SMILES | c12ccccc1[n+]1c(c3ccccc3c(c1c1ccccc1)I)n2c1ccccc1.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 | 8.7 ± 0.002 Å |
| b | 15.83 ± 0.004 Å |
| c | 9.797 ± 0.002 Å |
| α | 90° |
| β | 90.484 ± 0.003° |
| γ | 90° |
| Cell volume | 1349.2 ± 0.5 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0389 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.0936 |
| Weighted residual factors for all reflections included in the refinement | 0.0982 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| 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. |
4032017.cif |
| 184168 | 2016-07-04 | cif/ Adding structures of 4032017 via cif-deposit CGI script. |
4032017.cif |
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Users of the data should acknowledge the original authors of the
structural data.