Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1552736
Preview
| Coordinates | 1552736.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1,5-bis(methoxymethoxy)naphthalene-2,6-dicarboxaldehyde |
|---|---|
| Formula | C12 H8 O4 |
| Calculated formula | C12 H8 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 | 15.5165 ± 0.0018 Å |
| b | 3.7812 ± 0.0001 Å |
| c | 16.046 ± 0.003 Å |
| α | 90° |
| β | 102.91 ± 0.02° |
| γ | 90° |
| Cell volume | 917.6 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0449 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1187 |
| Weighted residual factors for all reflections included in the refinement | 0.1196 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 1.5418 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. |
1552736.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.