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Information card for entry 2018789
Preview
| Coordinates | 2018789.cif |
|---|---|
| Structure factors | 2018789.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,1'-Biadamantane-3,3'-diol |
|---|---|
| Formula | C20 H30 O2 |
| Calculated formula | C20 H30 O2 |
| SMILES | OC12C[C@@H]3C[C@H](C1)CC(C2)(C3)C12C[C@@H]3C[C@H](C1)CC(C2)(C3)O |
| Title of publication | 1,1'-Biadamantane-3,3'-diol: a two-dimensional network supported by a `hexameric alcohol cluster' supramolecular synthon |
| Authors of publication | Domasevitch, Konstantin V. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | 175 - 178 |
| a | 11.3855 ± 0.0008 Å |
| b | 11.3863 ± 0.0009 Å |
| c | 11.5351 ± 0.0008 Å |
| α | 62.22 ± 0.009° |
| β | 81.596 ± 0.011° |
| γ | 65.878 ± 0.009° |
| Cell volume | 1205.7 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0566 |
| Residual factor for significantly intense reflections | 0.0344 |
| Weighted residual factors for significantly intense reflections | 0.0806 |
| Weighted residual factors for all reflections included in the refinement | 0.0859 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180856 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/87. |
2018789.cif 2018789.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018789.cif 2018789.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. | 2018789.cif 2018789.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2018789.cif 2018789.hkl |
| 75365 | 2013-03-09 | cif/ Adding structures of 2018789 via cif-deposit CGI script. |
2018789.cif |
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Users of the data should acknowledge the original authors of the
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