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Information card for entry 4121969
Preview
| Coordinates | 4121969.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | cmpd3 |
|---|---|
| Formula | C44 H64 O8 S4 Si4 |
| Calculated formula | C44 H64 O8 S4 Si4 |
| SMILES | c12c(C=C(S2(=O)=O)[Si](C)(C)C(C)(C)C)c2c(S(=O)(=O)C(=C2)[Si](C)(C)C(C)(C)C)c2c1c1c3c(c4c(c21)S(=O)(=O)C(=C4)[Si](C)(C)C(C)(C)C)C=C(S3(=O)=O)[Si](C)(C)C(C)(C)C |
| Title of publication | Dearomatization-induced transannular cyclization: synthesis of electron-accepting thiophene-s,s-dioxide-fused biphenylene. |
| Authors of publication | Fukazawa, Aiko; Oshima, Hiroya; Shimizu, Soji; Kobayashi, Nagao; Yamaguchi, Shigehiro |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 24 |
| Pages of publication | 8738 - 8745 |
| a | 13.746 ± 0.005 Å |
| b | 12.472 ± 0.004 Å |
| c | 14.807 ± 0.005 Å |
| α | 90° |
| β | 93.306 ± 0.005° |
| γ | 90° |
| Cell volume | 2534.3 ± 1.5 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.1297 |
| Residual factor for significantly intense reflections | 0.0872 |
| Weighted residual factors for significantly intense reflections | 0.2207 |
| Weighted residual factors for all reflections included in the refinement | 0.2736 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.178 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4121969.cif |
| 179021 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/19. |
4121969.cif |
| 119148 | 2014-07-05 | cif/ Updating files of 4121966, 4121967, 4121968, 4121969 Original log message: Adding full bibliography for 4121966--4121969.cif. |
4121969.cif |
| 116091 | 2014-06-07 | cif/ Adding structures of 4121969 via cif-deposit CGI script. |
4121969.cif |
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Users of the data should acknowledge the original authors of the
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