Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1503481
Preview
| Coordinates | 1503481.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H26 N6 |
|---|---|
| Calculated formula | C30 H26 N6 |
| SMILES | N(=C(C(=c1ccc(c2ccccc12)=NC#N)c1ccc(N(C)C)cc1)\c1ccc(N(C)C)cc1)/C#N |
| 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 | 26.6002 ± 0.0006 Å |
| b | 12.4004 ± 0.0008 Å |
| c | 17.7239 ± 0.0012 Å |
| α | 90° |
| β | 120.646 ± 0.005° |
| γ | 90° |
| Cell volume | 5029.8 ± 0.5 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.121 |
| Residual factor for significantly intense reflections | 0.0849 |
| Weighted residual factors for significantly intense reflections | 0.2215 |
| Weighted residual factors for all reflections included in the refinement | 0.2435 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.442 |
| 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. |
1503481.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. |
1503481.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503481.cif |
| 37862 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 1503480, 1503481, 1503482, 1503483 via cif-deposit CGI script. |
1503481.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.