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Information card for entry 4026197
Preview
| Coordinates | 4026197.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2,6-Bis(triisopropylsilyl)-cyclopenta[2,1-b;3,4-b']dithiazole-4-one |
|---|---|
| Chemical name | 2,6-Bis(triisopropylsilyl)-cyclopenta[2,1-b;3,4-b']dithiazole-4-one |
| Formula | C25 H42 N2 O S2 Si2 |
| Calculated formula | C25 H42 N2 O S2 Si2 |
| SMILES | c12c(sc(n1)[Si](C(C)C)(C(C)C)C(C)C)c1c(C2=O)nc(s1)[Si](C(C)C)(C(C)C)C(C)C |
| Title of publication | Mono- and Dicarbonyl-Bridged Tricyclic Heterocyclic Acceptors: Synthesis and Electronic Properties |
| Authors of publication | Yulia A. Getmanenko; Chad Risko; Paul Tongwa; Eung-Gun Kim; Hong Li; Bhupinder Sandhu; Tatiana Timofeeva; Jean-Luc Brédas; Seth R. Marder |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 2660 - 2671 |
| a | 14.4658 ± 0.0019 Å |
| b | 14.4658 ± 0.0019 Å |
| c | 13.482 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2821.2 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 114 |
| Hermann-Mauguin space group symbol | P -4 21 c |
| Hall space group symbol | P -4 2n |
| Residual factor for all reflections | 0.0401 |
| Residual factor for significantly intense reflections | 0.0344 |
| Weighted residual factors for significantly intense reflections | 0.0877 |
| Weighted residual factors for all reflections included in the refinement | 0.0929 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.964 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178440 (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 4/02/61. |
4026197.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026197.cif |
| 38547 | 2012-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 4026197 via cif-deposit CGI script. |
4026197.cif |
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Users of the data should acknowledge the original authors of the
structural data.