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Information card for entry 7115234
Preview
| Coordinates | 7115234.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H40 O2 S6 |
|---|---|
| Calculated formula | C44 H40 O2 S6 |
| SMILES | S1C(SC(=C1SCCCCCC)SCCCCCC)=C1c2ccccc2C(c2ccccc12)=C1Sc2c(S1)cc1c(c2)C(=O)c2ccccc2C1=O |
| Title of publication | The first Diels–Alder reaction of a 9,10-bis(1,3-dithiol-2-ylidene)-9,10-dihydroanthracene derivative: synthesis and crystal structure of a novel donor–π–anthraquinone diad |
| Authors of publication | Christensen, Christian A.; Bryce, Martin R.; Batsanov, Andrei S.; Howard, Judith A. K.; Jeppesen, Jan O.; Becher, Jan |
| Journal of publication | Chemical Communications |
| Year of publication | 1999 |
| Journal issue | 23 |
| Pages of publication | 2433 |
| a | 9.925 ± 0.002 Å |
| b | 12.94 ± 0.003 Å |
| c | 15.319 ± 0.005 Å |
| α | 94.16 ± 0.01° |
| β | 94.13 ± 0.01° |
| γ | 99.06 ± 0.01° |
| Cell volume | 1930.8 ± 0.9 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 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 | 0.0761 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.0759 |
| Weighted residual factors for all reflections included in the refinement | 0.086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.947 |
| Diffraction radiation wavelength | 0.71073 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. |
7115234.cif |
| 180266 | 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 7/11/52. |
7115234.cif |
| 120158 | 2014-07-12 | cif/ Adding structures of 7115234, 7115235 via cif-deposit CGI script. |
7115234.cif |
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Users of the data should acknowledge the original authors of the
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