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Information card for entry 7200794
Preview
| Coordinates | 7200794.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | Bis(S-N-(1-phenylethyl)-2,5-dihdyropyrrolo)tetrathiafulvalene |
|---|---|
| Formula | C26 H26 N2 S4 |
| Calculated formula | C26 H26 N2 S4 |
| SMILES | S1C(SC2=C1CN(C2)[C@@H](C)c1ccccc1)=C1SC2=C(S1)CN(C2)[C@@H](C)c1ccccc1 |
| Title of publication | Novel enantiopure bis(pyrrolo)tetrathiafulvalene donors exhibiting chiral crystal packing arrangements |
| Authors of publication | Yang, Songjie; Brooks, Andrew C.; Martin, Lee; Day, Peter; Li, Hongchao; Horton, Peter; Male, Louise; Wallis, John D. |
| Journal of publication | CrystEngComm |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 6 |
| Pages of publication | 993 |
| a | 5.9951 ± 0.0012 Å |
| b | 6.5877 ± 0.0013 Å |
| c | 15.83 ± 0.003 Å |
| α | 86.69 ± 0.03° |
| β | 83.08 ± 0.03° |
| γ | 76.01 ± 0.03° |
| Cell volume | 602 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0467 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.123 |
| Weighted residual factors for all reflections included in the refinement | 0.125 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.302 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 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. |
7200794.cif |
| 180338 | 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 7/20/07. |
7200794.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7200794.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7200794.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7200794.cif |
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