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Information card for entry 4508790
Preview
| Coordinates | 4508790.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,1'-binaphthyl-2,2'-dicarboxylic acid 1,4-dioxane clathrate |
|---|---|
| Formula | C46 H32 O9 |
| Calculated formula | C46 H32 O9 |
| Title of publication | Growth of Six Different Crystals of the Versatile Host Compound 1,1‘-Binaphthyl-2,2‘-dicarboxylic Acid from Solutions in 1,4-Dioxane |
| Authors of publication | Izotova, Lidiya; Ibragimov, Bakhtiyar; Ashurov, Jamshid; Talipov, Samat; Weber, Edwin |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 11 |
| Pages of publication | 2523 |
| a | 9.4197 ± 0.0019 Å |
| b | 13.256 ± 0.003 Å |
| c | 15.673 ± 0.003 Å |
| α | 101.18 ± 0.03° |
| β | 105.51 ± 0.03° |
| γ | 90.17 ± 0.03° |
| Cell volume | 1846.9 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1129 |
| Residual factor for significantly intense reflections | 0.0669 |
| Weighted residual factors for significantly intense reflections | 0.1331 |
| Weighted residual factors for all reflections included in the refinement | 0.1614 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.148 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4508790.cif |
| 179623 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/87. |
4508790.cif |
| 96931 | 2014-01-29 | cif/ Adding structures of 4508790 via cif-deposit CGI script. |
4508790.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.