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Information card for entry 2242190
Preview
| Coordinates | 2242190.cif |
|---|---|
| Structure factors | 2242190.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(2-Hydroxybenzyl)-2-(2-hydroxyphenyl)-1<i>H</i>-benzimidazol-3-ium chloride |
|---|---|
| Formula | C20 H17 Cl N2 O2 |
| Calculated formula | C20 H17 Cl N2 O2 |
| SMILES | [Cl-].Oc1ccccc1Cn1c2ccccc2[nH+]c1c1ccccc1O |
| Title of publication | Crystal structure and UV spectra of a 1,2-disubstituted benzimidazolium chloride |
| Authors of publication | Khan, Tuhin; Mishra, Navneet; Mhatre, Darshan S.; Datta, Anindya |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 8 |
| Pages of publication | 1143 - 1147 |
| a | 9.8002 ± 0.0004 Å |
| b | 10.6791 ± 0.0005 Å |
| c | 10.6986 ± 0.0004 Å |
| α | 111.364 ± 0.004° |
| β | 102.346 ± 0.003° |
| γ | 111.311 ± 0.004° |
| Cell volume | 890.75 ± 0.09 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0492 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.0971 |
| Weighted residual factors for all reflections included in the refinement | 0.1048 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199160 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2242190 via cif-deposit CGI script. |
2242190.cif 2242190.hkl |
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Users of the data should acknowledge the original authors of the
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