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Information card for entry 2232382
Preview
| Coordinates | 2232382.cif |
|---|---|
| Structure factors | 2232382.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 1-(1-Adamantylmethyl)-1<i>H</i>-benzimidazole |
|---|---|
| Formula | C18 H22 N2 |
| Calculated formula | C18 H22 N2 |
| SMILES | n1(cnc2ccccc12)CC12CC3CC(CC(C1)C3)C2 |
| Title of publication | 1-(1-Adamantylmethyl)-1<i>H</i>-benzimidazole |
| Authors of publication | Černochová, Jarmila; Nečas, Marek; Kuřitka, Ivo; Vícha, Robert |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o2906 |
| a | 22.0249 ± 0.0009 Å |
| b | 6.4628 ± 0.0001 Å |
| c | 22.2739 ± 0.0008 Å |
| α | 90° |
| β | 118.694 ± 0.005° |
| γ | 90° |
| Cell volume | 2781.2 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0537 |
| Residual factor for significantly intense reflections | 0.0302 |
| Weighted residual factors for significantly intense reflections | 0.0611 |
| Weighted residual factors for all reflections included in the refinement | 0.0639 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.833 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2232382.cif 2232382.hkl |
| 201979 | 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. |
2232382.cif 2232382.hkl |
| 181245 | 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 2/23/23. |
2232382.cif 2232382.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. |
2232382.cif 2232382.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232382.cif 2232382.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. | 2232382.cif 2232382.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232382.cif 2232382.hkl |
| 31039 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232382 via cif-deposit CGI script. |
2232382.cif |
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Users of the data should acknowledge the original authors of the
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