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Information card for entry 4029949
Preview
| Coordinates | 4029949.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H20 N2 S2 |
|---|---|
| Calculated formula | C28 H20 N2 S2 |
| SMILES | c1(c(c2ccccc2s1)Nc1ccccc1)c1c(c2ccccc2s1)Nc1ccccc1 |
| Title of publication | Synthesis and photophysics of thioindigo diimines and related compounds. |
| Authors of publication | Boice, Geneviève; Patrick, Brian O.; McDonald, Robert; Bohne, Cornelia; Hicks, Robin |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 19 |
| Pages of publication | 9196 - 9205 |
| a | 5.516 ± 0.002 Å |
| b | 9.667 ± 0.004 Å |
| c | 11.016 ± 0.004 Å |
| α | 72.675 ± 0.007° |
| β | 86.768 ± 0.008° |
| γ | 88.228 ± 0.008° |
| Cell volume | 559.8 ± 0.4 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 0.2 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 | 0.0962 |
| Residual factor for significantly intense reflections | 0.0805 |
| Weighted residual factors for significantly intense reflections | 0.1965 |
| Weighted residual factors for all reflections included in the refinement | 0.2042 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.184 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178478 (current) | 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 4/02/99. |
4029949.cif |
| 124809 | 2014-10-06 | cif/ Updating files of 4029948, 4029949, 4029950, 4029951, 4029952, 4029953, 4029954 Original log message: Adding full bibliography for 4029948--4029954.cif. |
4029949.cif |
| 124119 | 2014-09-23 | cif/ Adding structures of 4029949 via cif-deposit CGI script. |
4029949.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.