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Information card for entry 7116339
Preview
| Coordinates | 7116339.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C52 H48 N2 O4 |
|---|---|
| Calculated formula | C52 H48 N2 O4 |
| SMILES | c1(=O)n(c(c2c(=O)n(c(c12)c1ccc(cc1)c1ccc(OCCCC)cc1)Cc1ccccc1)c1ccc(cc1)c1ccc(OCCCC)cc1)Cc1ccccc1 |
| Title of publication | Detection of nitroaromatic vapours with diketopyrrolopyrrole thin films: exploring the role of structural order and morphology on thin film properties and fluorescence quenching efficiency |
| Authors of publication | Monika Warzecha; Jesus Calvo-Castro; Alan R. Kennedy; Alisdair N. Macpherson; Kenneth Shankland; Norman Shankland; Andrew J. McLean; Callum J. McHugh |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 1143 |
| a | 20.5116 ± 0.0014 Å |
| b | 5.1146 ± 0.0004 Å |
| c | 21.4898 ± 0.0015 Å |
| α | 90° |
| β | 116.49 ± 0.002° |
| γ | 90° |
| Cell volume | 2017.8 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.085 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.1058 |
| Weighted residual factors for all reflections included in the refinement | 0.1222 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7116339.cif |
| 180277 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/63. |
7116339.cif |
| 129559 | 2015-01-12 | cif/ Adding structures of 7116339 via cif-deposit CGI script. |
7116339.cif |
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Users of the data should acknowledge the original authors of the
structural data.