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Information card for entry 4508794
Preview
| Coordinates | 4508794.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,1'-binaphthyl-2,2'-dicarboxylic acid 1,4-dioxane hydroxonium clathrate |
|---|---|
| Formula | C34 H40 O11 |
| Calculated formula | C34 H40 O11 |
| SMILES | c1(c(ccc2ccccc12)C(=O)O)c1c(ccc2ccccc12)C(=O)[O-].C1COCCO1.C1COCCO1.C1OCCOC1.[OH3+] |
| 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 | 10.684 ± 0.002 Å |
| b | 11.685 ± 0.002 Å |
| c | 13.972 ± 0.003 Å |
| α | 71.22 ± 0.03° |
| β | 79.32 ± 0.03° |
| γ | 89.48 ± 0.03° |
| Cell volume | 1620.4 ± 0.6 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 | 0.1427 |
| Residual factor for significantly intense reflections | 0.0811 |
| Weighted residual factors for significantly intense reflections | 0.1705 |
| Weighted residual factors for all reflections included in the refinement | 0.2111 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.125 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4508794.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. |
4508794.cif |
| 96935 | 2014-01-29 | cif/ Adding structures of 4508794 via cif-deposit CGI script. |
4508794.cif |
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Users of the data should acknowledge the original authors of the
structural data.