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Information card for entry 7206080
Preview
| Coordinates | 7206080.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H26 O3 |
|---|---|
| Calculated formula | C21 H26 O3 |
| SMILES | OC1(CC2CC(O)(CC2C1)c1ccccc1)c1ccccc1.OC |
| Title of publication | Design of a new inclusion host: 3,7-diphenylbicyclo[3.3.0]octane-endo-3,endo-7-diol |
| Authors of publication | Chan, Isa Y. H.; Bhadbhade, Mohan M.; Bishop, Roger |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 3162 |
| a | 10.9252 ± 0.0011 Å |
| b | 12.8444 ± 0.0011 Å |
| c | 12.9669 ± 0.0013 Å |
| α | 81.473 ± 0.004° |
| β | 85.56 ± 0.004° |
| γ | 82.793 ± 0.004° |
| Cell volume | 1782.1 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.1689 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.1187 |
| Weighted residual factors for all reflections included in the refinement | 0.1929 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.895 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7206080.cif |
| 180391 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/60. |
7206080.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206080.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206080.cif |
| 23518 | 2011-08-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7206079, 7206080, 7206081, 7206082 via cif-deposit CGI script. |
7206080.cif |
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Users of the data should acknowledge the original authors of the
structural data.