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Information card for entry 1503316
Preview
| Coordinates | 1503316.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H24 N4 |
|---|---|
| Calculated formula | C40 H24 N4 |
| SMILES | C1(=C(C#N)C#N)[C@H]2[C@@H]3C(=C(C#N)C#N)C=C(c4ccccc4)[C@]3(c3ccccc3)[C@@H]1C(=C2c1ccccc1)c1ccccc1.C1(=C(C#N)C#N)[C@@H]2[C@H]3C(=C(C#N)C#N)C=C(c4ccccc4)[C@@]3(c3ccccc3)[C@H]1C(=C2c1ccccc1)c1ccccc1 |
| 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 | 10.6995 ± 0.0009 Å |
| b | 11.0327 ± 0.0009 Å |
| c | 14.2428 ± 0.0012 Å |
| α | 69.378 ± 0.003° |
| β | 84.454 ± 0.003° |
| γ | 67.575 ± 0.003° |
| Cell volume | 1453.2 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.035 |
| Residual factor for significantly intense reflections | 0.0337 |
| Weighted residual factors for significantly intense reflections | 0.0855 |
| Weighted residual factors for all reflections included in the refinement | 0.0867 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1503316.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. |
1503316.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503316.cif |
| 37191 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1503316 via cif-deposit CGI script. |
1503316.cif |
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