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Information card for entry 2238721
Preview
| Coordinates | 2238721.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Dimethyl 4,4'-(diazenediyl)dibenzoate |
|---|---|
| Formula | C16 H14 N2 O4 |
| Calculated formula | C16 H14 N2 O4 |
| SMILES | COC(=O)c1ccc(cc1)/N=N/c1ccc(cc1)C(=O)OC |
| Title of publication | Dimethyl 4,4'-(diazenediyl)dibenzoate at 100K |
| Authors of publication | Gajda, Katarzyna; Zarychta, Bartosz; Domański, Andrzej A.; Ejsmont, Krzysztof |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | o1607 |
| a | 3.8146 ± 0.0008 Å |
| b | 11.2571 ± 0.0018 Å |
| c | 16.904 ± 0.003 Å |
| α | 72.456 ± 0.016° |
| β | 85.03 ± 0.018° |
| γ | 84.468 ± 0.016° |
| Cell volume | 687.6 ± 0.2 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0725 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.1367 |
| Weighted residual factors for all reflections included in the refinement | 0.1474 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238721.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238721.cif |
| 91119 | 2013-12-09 | cif/ Adding structures of 2238721 via cif-deposit CGI script. |
2238721.cif |
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Users of the data should acknowledge the original authors of the
structural data.