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Information card for entry 1549878
Preview
| Coordinates | 1549878.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H32 Cl6 N6 |
|---|---|
| Calculated formula | C44 H32 Cl6 N6 |
| SMILES | ClC(Cl)Cl.ClC(Cl)Cl.n1c2ccccc2n2c1c1ccc(cc1)c1nc3ccccc3n1Cc1ccc(cc1)c1nc3ccccc3n1Cc1ccc(cc1)C2 |
| Title of publication | Rational synthesis of benzimidazole[3]arenes by Cu<sup>II</sup>-catalyzed post-macrocyclization transformation. |
| Authors of publication | Tashiro, Shohei; Umeki, Tsutomu; Kubota, Ryou; Shionoya, Mitsuhiko |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 39 |
| Pages of publication | 7614 - 7619 |
| a | 5.7565 ± 0.0005 Å |
| b | 25.735 ± 0.002 Å |
| c | 26.34 ± 0.002 Å |
| α | 90° |
| β | 91.02 ± 0.002° |
| γ | 90° |
| Cell volume | 3901.5 ± 0.5 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.1361 |
| Residual factor for significantly intense reflections | 0.0911 |
| Weighted residual factors for significantly intense reflections | 0.2388 |
| Weighted residual factors for all reflections included in the refinement | 0.2893 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1549878.cif |
| 228703 | 2019-11-17 | cif/ Updating files of 1549877, 1549878, 1549879 Original log message: Adding full bibliography for 1549877--1549879.cif. |
1549878.cif |
| 210468 | 2018-09-06 | cif/ Adding structures of 1549877, 1549878, 1549879 via cif-deposit CGI script. |
1549878.cif |
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Users of the data should acknowledge the original authors of the
structural data.