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Information card for entry 7203786
Preview
| Coordinates | 7203786.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 3-[4,5-Bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-1-(4-nitrophenyl)propyne |
|---|---|
| Formula | C16 H11 N O6 S2 |
| Calculated formula | C16 H11 N O6 S2 |
| SMILES | S1C(SC(=C1C(=O)OC)C(=O)OC)=CC#Cc1ccc(N(=O)=O)cc1 |
| Title of publication | Acetylenic dithiafulvene derived donor–π–acceptor dyads: synthesis, electrochemistry and non-linear optical properties |
| Authors of publication | Nielsen, Mogens Brøndsted; Petersen, Jan Conrad; Thorup, Niels; Jessing, Mikkel; Andersson, Asbjørn Sune; Jepsen, Anne Sofie; Gisselbrecht, Jean-Paul; Boudon, Corinne; Gross, Maurice |
| Journal of publication | Journal of Materials Chemistry |
| Year of publication | 2005 |
| Journal volume | 15 |
| Journal issue | 26 |
| Pages of publication | 2599 |
| a | 16.5249 ± 0.0019 Å |
| b | 5.6048 ± 0.0006 Å |
| c | 17.472 ± 0.002 Å |
| α | 90° |
| β | 99.608 ± 0.002° |
| γ | 90° |
| Cell volume | 1595.5 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0834 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.083 |
| Weighted residual factors for all reflections included in the refinement | 0.0959 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.971 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7203786.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7203786.cif |
| 180368 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/37. |
7203786.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7203786.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203786.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7203786.cif |
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Users of the data should acknowledge the original authors of the
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