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Information card for entry 4510997
Preview
| Coordinates | 4510997.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 3,5-Dihydroxybenzoic acid chloroacetonitrile solvate |
|---|---|
| Formula | C16 H18 Cl N O10 |
| Calculated formula | C16 H18 Cl N O10 |
| SMILES | Oc1cc(cc(O)c1)C(=O)O.Oc1cc(cc(O)c1)C(=O)O.ClCC#N.O.O |
| Title of publication | Using Water as a Design Element in Crystal Engineering. Host−Guest Compounds of Hydrated 3,5-Dihydroxybenzoic Acid |
| Authors of publication | Varughese, Sunil; Desiraju, Gautam R. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 9 |
| Pages of publication | 4184 |
| a | 8.622 ± 0.005 Å |
| b | 9.505 ± 0.006 Å |
| c | 12.094 ± 0.007 Å |
| α | 76.803 ± 0.009° |
| β | 82.735 ± 0.009° |
| γ | 77.461 ± 0.009° |
| Cell volume | 938.9 ± 1 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0763 |
| Residual factor for significantly intense reflections | 0.0668 |
| Weighted residual factors for significantly intense reflections | 0.1962 |
| Weighted residual factors for all reflections included in the refinement | 0.2052 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4510997.cif |
| 179656 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/09. |
4510997.cif |
| 114475 | 2014-05-24 | cif/ Adding structures of 4510997 via cif-deposit CGI script. |
4510997.cif |
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Users of the data should acknowledge the original authors of the
structural data.