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Information card for entry 1503480
Preview
| Coordinates | 1503480.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H28 N6 O |
|---|---|
| Calculated formula | C27 H28 N6 O |
| SMILES | OC.N(c1ccc(C(=N\C#N)\C(=C2C=CC(=NC#N)C=C2)c2ccc(N(C)C)cc2)cc1)(C)C |
| Title of publication | N,N'-Dicyanoquinone diimide-derived donor-acceptor chromophores: conformational analysis and optoelectronic properties. |
| Authors of publication | Chiu, Melanie; Jaun, Bernhard; Beels, Marten T. R.; Biaggio, Ivan; Gisselbrecht, Jean-Paul; Boudon, Corinne; Schweizer, W. Bernd; Kivala, Milan; Diederich, François |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 1 |
| Pages of publication | 54 - 57 |
| a | 12.319 ± 0.0003 Å |
| b | 14.533 ± 0.0003 Å |
| c | 16.017 ± 0.0004 Å |
| α | 64.082 ± 0.0011° |
| β | 69.33 ± 0.0011° |
| γ | 66.126 ± 0.0013° |
| Cell volume | 2303.78 ± 0.1 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.1294 |
| Residual factor for significantly intense reflections | 0.0689 |
| Weighted residual factors for significantly intense reflections | 0.1817 |
| Weighted residual factors for all reflections included in the refinement | 0.219 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.136 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1503480.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1503480.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503480.cif |
| 37862 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 1503480, 1503481, 1503482, 1503483 via cif-deposit CGI script. |
1503480.cif |
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Users of the data should acknowledge the original authors of the
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