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Information card for entry 8107467
Preview
| Coordinates | 8107467.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H21 N O4 |
|---|---|
| Calculated formula | C27 H21 N O4 |
| SMILES | O=N(=O)c1ccc(cc1)C(=O)OCCCCc1c2c3c(cc1)ccc1c3c(cc2)ccc1 |
| Title of publication | The crystal structure of 4-(pyren-1-yl)butyl-4-nitrobenzoate, C27H21NO4 |
| Authors of publication | Barrientos, Claudio; Squella, Juan Arturo; Moris, Silvana |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2023 |
| Journal volume | 238 |
| Journal issue | 3 |
| Pages of publication | 459 - 461 |
| a | 7.3476 ± 0.0002 Å |
| b | 7.4894 ± 0.0002 Å |
| c | 20.5137 ± 0.0005 Å |
| α | 89.33 ± 0.001° |
| β | 79.707 ± 0.001° |
| γ | 67.522 ± 0.001° |
| Cell volume | 1024.31 ± 0.05 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 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 | 0.0727 |
| Residual factor for significantly intense reflections | 0.0536 |
| Weighted residual factors for significantly intense reflections | 0.1613 |
| Weighted residual factors for all reflections included in the refinement | 0.1792 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 285150 (current) | 2023-07-11 | cif/ Adding structures of 8107467 via cif-deposit CGI script. |
8107467.cif |
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Users of the data should acknowledge the original authors of the
structural data.