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Information card for entry 2229004
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| Coordinates | 2229004.cif |
|---|---|
| Structure factors | 2229004.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-[2-(1<i>H</i>-Imidazol-1-yl)-2-adamantyl]phenol |
|---|---|
| Formula | C19 H22 N2 O |
| Calculated formula | C19 H22 N2 O |
| SMILES | C1(C2CC3CC1CC(C3)C2)(c1ccccc1O)n1cncc1 |
| Title of publication | 2-[2-(1<i>H</i>-Imidazol-1-yl)-2-adamantyl]phenol |
| Authors of publication | Osyanin, Vitalij A.; Popova, Yulia V.; Rybakov, Victor B.; Klimochkin, Yurij N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o396 |
| a | 6.3981 ± 0.0004 Å |
| b | 10.3944 ± 0.0007 Å |
| c | 12.5345 ± 0.0008 Å |
| α | 67.028 ± 0.006° |
| β | 84.863 ± 0.006° |
| γ | 72.647 ± 0.006° |
| Cell volume | 732.22 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0438 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.1009 |
| Weighted residual factors for all reflections included in the refinement | 0.1058 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181211 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/90. |
2229004.cif 2229004.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229004.cif 2229004.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229004.cif 2229004.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. | 2229004.cif 2229004.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229004.cif 2229004.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229004.cif 2229004.hkl |
| 12022 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2229004 via cif-deposit CGI script. |
2229004.cif |
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Users of the data should acknowledge the original authors of the
structural data.