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Information card for entry 2022772
Preview
| Coordinates | 2022772.cif |
|---|---|
| Structure factors | 2022772.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-[3-(1<i>H</i>-Benzimidazol-2-yl)propyl]-1<i>H</i>-benzimidazol-3-ium 3,4,5-trihydroxybenzoate–1,3-bis(1<i>H</i>-benzimidazol-2-yl)propane–ethyl acetate (2/1/2.94) |
|---|---|
| Formula | C65 H60 N12 O10 |
| Calculated formula | C65 H60 N12 O10 |
| Title of publication | 2-[3-(1<i>H</i>-Benzimidazol-2-yl)prop-yl]-1<i>H</i>-benzimidazol-3-ium 3,4,5-tri-hydroxy-benzoate-1,3-bis-(1<i>H</i>-benzimidazol-2-yl)propane-ethyl acetate (2/1/2.94): co-crystallization between a salt, a neutral mol-ecule and a solvent. |
| Authors of publication | Palacios Rodríguez, José Carlos; Mendoza, Angel; Sosa Rivadeneyra, Martha; Bernès, Sylvain |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 6 |
| Pages of publication | 562 - 566 |
| a | 16.82625 ± 0.00015 Å |
| b | 16.73298 ± 0.00017 Å |
| c | 26.7833 ± 0.0003 Å |
| α | 90° |
| β | 105.216 ± 0.0011° |
| γ | 90° |
| Cell volume | 7276.56 ± 0.13 Å3 |
| Cell temperature | 295 ± 1 K |
| Ambient diffraction temperature | 295 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0661 |
| Residual factor for significantly intense reflections | 0.0494 |
| Weighted residual factors for significantly intense reflections | 0.1373 |
| Weighted residual factors for all reflections included in the refinement | 0.1493 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 285053 (current) | 2023-07-06 | cif/ Updating files of 2022772 Original log message: Adding full bibliography for 2022772.cif. |
2022772.cif 2022772.hkl |
| 283984 | 2023-05-24 | cif/ hkl/ Adding structures of 2022772 via cif-deposit CGI script. |
2022772.cif 2022772.hkl |
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