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Information card for entry 2238566
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| Coordinates | 2238566.cif |
|---|---|
| Structure factors | 2238566.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(4-Hydroxyphenyl)-1<i>H</i>-benzimidazol-3-ium chloride monohydrate |
|---|---|
| Formula | C13 H13 Cl N2 O2 |
| Calculated formula | C13 H13 Cl N2 O2 |
| SMILES | Oc1ccc(c2[nH]c3ccccc3[nH+]2)cc1.O.[Cl-] |
| Title of publication | 2-(4-Hydroxyphenyl)-1<i>H</i>-benzimidazol-3-ium chloride monohydrate |
| Authors of publication | González-Padilla, Jazmin E.; Rosales-Hernández, Martha Cecila; Padilla-Martínez, Itzia I.; García-Báez, Efren V.; Rojas-Lima, Susana |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1485 - o1486 |
| a | 10.3225 ± 0.0005 Å |
| b | 16.3159 ± 0.0005 Å |
| c | 15.4618 ± 0.0008 Å |
| α | 90° |
| β | 101.071 ± 0.005° |
| γ | 90° |
| Cell volume | 2555.6 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0549 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.1168 |
| Weighted residual factors for all reflections included in the refinement | 0.124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238566.cif 2238566.hkl |
| 181307 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/85. |
2238566.cif 2238566.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238566.cif 2238566.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238566.cif 2238566.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238566.cif 2238566.hkl |
| 88710 | 2013-10-02 | cif/ Adding structures of 2238566 via cif-deposit CGI script. |
2238566.cif |
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Users of the data should acknowledge the original authors of the
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