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Information card for entry 2231222
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| Coordinates | 2231222.cif |
|---|---|
| Structure factors | 2231222.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-(2-Hydroxybenzyl)adamantan-1-aminium bromide |
|---|---|
| Formula | C17 H24 Br N O |
| Calculated formula | C17 H24 Br N O |
| SMILES | [Br-].Oc1c(cccc1)C[NH2+]C12CC3CC(CC(C3)C1)C2 |
| Title of publication | <i>N</i>-(2-Hydroxybenzyl)adamantan-1-aminium bromide |
| Authors of publication | Rong, Tao |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o1979 |
| a | 10.616 ± 0.002 Å |
| b | 12.627 ± 0.003 Å |
| c | 12.896 ± 0.003 Å |
| α | 108.46 ± 0.03° |
| β | 104.69 ± 0.03° |
| γ | 93.88 ± 0.03° |
| Cell volume | 1565.4 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.07 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for significantly intense reflections | 0.0967 |
| Weighted residual factors for all reflections included in the refinement | 0.1076 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181234 (current) | 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 2/23/12. |
2231222.cif 2231222.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. |
2231222.cif 2231222.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231222.cif 2231222.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. | 2231222.cif 2231222.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231222.cif 2231222.hkl |
| 27135 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231222 via cif-deposit CGI script. |
2231222.cif |
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Users of the data should acknowledge the original authors of the
structural data.