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Information card for entry 7205594
Preview
| Coordinates | 7205594.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (R,R)-(-)-trans-2,3-bis(hydroxydiphenylmethyl)-1,4-dioxaspiro(4,5)decane DMA solvate |
|---|---|
| Formula | C38 H43 N O5 |
| Calculated formula | C38 H43 N O5 |
| Title of publication | Selectivity of amides by host–guest inclusion |
| Authors of publication | Báthori, Nikoletta B.; Nassimbeni, Luigi R. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 3156 |
| a | 9.4536 ± 0.0019 Å |
| b | 9.946 ± 0.002 Å |
| c | 17.296 ± 0.004 Å |
| α | 98.88 ± 0.03° |
| β | 98.57 ± 0.03° |
| γ | 91.31 ± 0.03° |
| Cell volume | 1587.1 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0285 |
| Residual factor for significantly intense reflections | 0.0266 |
| Weighted residual factors for significantly intense reflections | 0.0659 |
| Weighted residual factors for all reflections included in the refinement | 0.0676 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7205594.cif |
| 180386 | 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 7/20/55. |
7205594.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205594.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205594.cif |
| 20969 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7205591, 7205592, 7205593, 7205594 via cif-deposit CGI script. |
7205594.cif |
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Users of the data should acknowledge the original authors of the
structural data.