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Information card for entry 2233764
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| Coordinates | 2233764.cif |
|---|---|
| Structure factors | 2233764.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (1<i>H</i>-Benzimidazol-1-yl)methanol |
|---|---|
| Formula | C8 H8 N2 O |
| Calculated formula | C8 H8 N2 O |
| SMILES | OCn1cnc2c1cccc2 |
| Title of publication | (1<i>H</i>-Benzimidazol-1-yl)methanol |
| Authors of publication | Rivera, Augusto; Maldonado, Mauricio; Ríos-Motta, Jaime; Fejfarová, Karla; Dušek, Michal |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o615 |
| a | 13.3181 ± 0.001 Å |
| b | 4.2677 ± 0.0003 Å |
| c | 12.4795 ± 0.001 Å |
| α | 90° |
| β | 95.143 ± 0.006° |
| γ | 90° |
| Cell volume | 706.45 ± 0.09 Å3 |
| Cell temperature | 120 ± 0.14 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0443 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.102 |
| Weighted residual factors for all reflections included in the refinement | 0.1052 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.78 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2233764.cif 2233764.hkl |
| 181259 | 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 2/23/37. |
2233764.cif 2233764.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2233764.cif 2233764.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233764.cif 2233764.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2233764.cif 2233764.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233764.cif 2233764.hkl |
| 51011 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233764 via cif-deposit CGI script. |
2233764.cif |
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Users of the data should acknowledge the original authors of the
structural data.