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Information card for entry 1552733
Preview
| Coordinates | 1552733.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 4,6-dihydroxyisophthalaldehyde |
|---|---|
| Chemical name | 4,6-dihydroxybenzene-1,3-dicarbaldehyde |
| Formula | C8 H6 O4 |
| Calculated formula | C8 H6 O4 |
| 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 | 7.4756 ± 0.0004 Å |
| b | 8.2973 ± 0.0005 Å |
| c | 11.9343 ± 0.0007 Å |
| α | 78.758 ± 0.005° |
| β | 76.136 ± 0.005° |
| γ | 84.789 ± 0.005° |
| Cell volume | 704.14 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0337 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0885 |
| Weighted residual factors for all reflections included in the refinement | 0.0907 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 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. |
1552733.cif |
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Users of the data should acknowledge the original authors of the
structural data.