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Information card for entry 1552735
Preview
| Coordinates | 1552735.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 3,6-dihydroxyphthalaldehyde |
|---|---|
| Chemical name | 3,6-dihydroxybenzene-1,2-dicarbaldehyde |
| Formula | C8 H6 O4 |
| Calculated formula | C8 H6 O4 |
| SMILES | Oc1c(c(c(O)cc1)C=O)C=O |
| Title of publication | Experimental and Theoretical Insights into Molecular and Solid-State Properties of Isomeric Bis(salicylaldehydes). |
| Authors of publication | Durka, Krzysztof; Górski, Bartosz; Błocki, Krzysztof; Urban, Mateusz; Woźniak, Krzysztof; Barbasiewicz, Michał; Luliński, Sergiusz |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2019 |
| Journal volume | 123 |
| Journal issue | 40 |
| Pages of publication | 8674 - 8689 |
| a | 3.807 ± 0.0001 Å |
| b | 7.3986 ± 0.0002 Å |
| c | 12.547 ± 0.0004 Å |
| α | 90° |
| β | 95.445 ± 0.003° |
| γ | 90° |
| Cell volume | 351.81 ± 0.017 Å3 |
| Cell temperature | 250 ± 2 K |
| Ambient diffraction temperature | 250 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0372 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.094 |
| Weighted residual factors for all reflections included in the refinement | 0.0976 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 223165 (current) | 2019-11-04 | cif/ Adding structures of 1552732, 1552733, 1552734, 1552735, 1552736 via cif-deposit CGI script. |
1552735.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.