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Information card for entry 7220374
Preview
| Coordinates | 7220374.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C98 H134 O8 |
|---|---|
| Calculated formula | C98 H134 O8 |
| SMILES | [C@]12([C@](O)(C[C@@H](CC1)C2(C)C)C#Cc1ccc(cc1)C#C[C@@]1(O)C[C@H]2CC[C@@]1(C2(C)C)C)C.[C@]12([C@](O)(C[C@@H](CC1)C2(C)C)C#Cc1ccc(cc1)C#C[C@@]1(O)C[C@H]2CC[C@@]1(C2(C)C)C)C.[C@]12([C@](O)(C[C@@H](CC1)C2(C)C)C#Cc1ccc(cc1)C#C[C@@]1(O)C[C@H]2CC[C@@]1(C2(C)C)C)C.O[C@H](C)CC.O[C@H](C)CC |
| Title of publication | Inclusion compounds of a borneol dumb-bell host with methylcyclohexanones and 2-butanols: structures and resolutions |
| Authors of publication | Batisai, Eustina; Nassimbeni, Luigi R.; Weber, Edwin |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 22 |
| Pages of publication | 4205 |
| a | 11.7623 ± 0.0006 Å |
| b | 12.028 ± 0.0006 Å |
| c | 61.71 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 8730.5 ± 0.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1088 |
| Residual factor for significantly intense reflections | 0.0676 |
| Weighted residual factors for significantly intense reflections | 0.1643 |
| Weighted residual factors for all reflections included in the refinement | 0.1888 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7220374.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7220374.cif |
| 138519 | 2015-06-07 | cif/ Updating files of 7220370, 7220371, 7220372, 7220373, 7220374, 7220375 Original log message: Adding full bibliography for 7220370--7220375.cif. |
7220374.cif |
| 135840 | 2015-05-09 | cif/ Adding structures of 7220370, 7220371, 7220372, 7220373, 7220374, 7220375 via cif-deposit CGI script. |
7220374.cif |
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Users of the data should acknowledge the original authors of the
structural data.