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Information card for entry 1507879
Preview
| Coordinates | 1507879.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | Compound 3 |
|---|---|
| Chemical name | 8,16,29-Trithia-1-azahexacyclo[10.10.8.1^10,14^.0^2,7^.0 ^17,22^.0^23,28^]hentriacontadodecaene |
| Formula | C27 H21 N S3 |
| Calculated formula | C27 H21 N S3 |
| SMILES | S1c2c(N3c4ccccc4SCc4cc(C1)cc(CSc1c3cccc1)c4)cccc2 |
| Title of publication | An in-triphenylaminophane. |
| Authors of publication | Sathyamoorthi, Shyam; Mague, Joel T.; Pascal, Jr, Robert A |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 13 |
| Pages of publication | 3427 - 3429 |
| a | 15.2379 ± 0.0011 Å |
| b | 14.5654 ± 0.0011 Å |
| c | 19.8667 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4409.3 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0491 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.0843 |
| Weighted residual factors for all reflections included in the refinement | 0.0898 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1507879.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507879.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1507879.cif |
| 113482 | 2014-05-13 | cif/ Updating files of 1507879 Original log message: Adding full bibliography for 1507879.cif. |
1507879.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507879.cif |
| 62365 | 2012-07-07 | cif/ Adding structures of 1507879 via cif-deposit CGI script. |
1507879.cif |
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Users of the data should acknowledge the original authors of the
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