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Information card for entry 4022096
Preview
| Coordinates | 4022096.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C34 H34 O2 S16 |
|---|---|
| Calculated formula | C34 H34 O2 S16 |
| SMILES | C1(=C2SC(=C(S2)SC)SC)SC(=C(S1)SCc1ccc(c(c1)c1c(ccc(c1)CSC1=C(SC)SC(=C2SC(=C(S2)SC)SC)S1)OC)OC)SC |
| Title of publication | Electroactive C~2~ Symmetry Receptors Based on the Biphenyl Scaffold and Tetrathiafulvalene Units |
| Authors of publication | Giovanna Delogu; Davide Fabbri; Maria Antonietta Dettori; Marc Sallé; Franck Le Derf; María-Jesús Blesa; Magali Allain |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2006 |
| Journal volume | 71 |
| Pages of publication | 9096 - 9103 |
| a | 11.3922 ± 0.0009 Å |
| b | 7.8682 ± 0.0005 Å |
| c | 48.276 ± 0.007 Å |
| α | 90° |
| β | 95.37 ± 0.01° |
| γ | 90° |
| Cell volume | 4308.3 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.0913 |
| Weighted residual factors for all reflections included in the refinement | 0.2572 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.783 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4022096.cif |
| 178398 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/20. |
4022096.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4022096.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4022096.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4022096.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
4022096.cif |
| 111 | 2008-02-10 | Adding processed CIF files with datat from the J-Org-Chem-2006/. |
4022096.cif |
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Users of the data should acknowledge the original authors of the
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