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Information card for entry 1503317
Preview
| Coordinates | 1503317.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C22 H16 N2 |
|---|---|
| Calculated formula | C22 H16 N2 |
| SMILES | C(#N)C(=C1C(=C(c2ccccc2)C(=C1C)c1ccccc1)C)C#N |
| Title of publication | Synthesis, reactivity, and electronic properties of 6,6-dicyanofulvenes. |
| Authors of publication | Andrew, Trisha L.; Cox, Jason R.; Swager, Timothy M. |
| Journal of publication | Organic letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 22 |
| Pages of publication | 5302 - 5305 |
| a | 11.7567 ± 0.0009 Å |
| b | 11.2192 ± 0.0008 Å |
| c | 24.6046 ± 0.0018 Å |
| α | 90° |
| β | 91.951 ± 0.001° |
| γ | 90° |
| Cell volume | 3243.5 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0486 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.1174 |
| Weighted residual factors for all reflections included in the refinement | 0.1231 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| 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. |
1503317.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1503317.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1503317.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503317.cif |
| 37192 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1503317 via cif-deposit CGI script. |
1503317.cif |
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Users of the data should acknowledge the original authors of the
structural data.