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Information card for entry 4510996
Preview
| Coordinates | 4510996.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 3,5-Dihydroxybenzoic acid 1-propanol solvate |
|---|---|
| Formula | C24 H22 O16 |
| Calculated formula | C24 H22 O16 |
| 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 | 22.701 ± 0.005 Å |
| b | 9.293 ± 0.002 Å |
| c | 26.502 ± 0.005 Å |
| α | 90° |
| β | 105.19 ± 0.03° |
| γ | 90° |
| Cell volume | 5396 ± 2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0863 |
| Residual factor for significantly intense reflections | 0.074 |
| Weighted residual factors for significantly intense reflections | 0.2152 |
| Weighted residual factors for all reflections included in the refinement | 0.2365 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179656 (current) | 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. |
4510996.cif |
| 114474 | 2014-05-24 | cif/ Adding structures of 4510996 via cif-deposit CGI script. |
4510996.cif |
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Users of the data should acknowledge the original authors of the
structural data.