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Information card for entry 4032014
Preview
| Coordinates | 4032014.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H20 I4 N2 O |
|---|---|
| Calculated formula | C24 H20 I4 N2 O |
| 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 | 12.5581 ± 0.0009 Å |
| b | 14.7892 ± 0.0009 Å |
| c | 14.3839 ± 0.0011 Å |
| α | 90° |
| β | 100.361 ± 0.004° |
| γ | 90° |
| Cell volume | 2627.9 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0971 |
| Residual factor for significantly intense reflections | 0.0842 |
| Weighted residual factors for significantly intense reflections | 0.2457 |
| Weighted residual factors for all reflections included in the refinement | 0.2638 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4032014.cif |
| 184165 | 2016-07-04 | cif/ Adding structures of 4032014 via cif-deposit CGI script. |
4032014.cif |
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Users of the data should acknowledge the original authors of the
structural data.