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Information card for entry 4113182
Preview
| Coordinates | 4113182.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 01013b |
|---|---|
| Formula | C29 H37 Br4 Cl3 S6 Si4 |
| Calculated formula | C29 H37 Br4 Cl3 S6 Si4 |
| Title of publication | Helically Annelated and Cross-Conjugated Oligothiophenes: Asymmetric Synthesis, Resolution, and Characterization of a Carbon-Sulfur [7]Helicene |
| Authors of publication | Andrzej Rajca; Makoto Miyasaka; Maren Pink; Hua Wang; Suchada Rajca |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 15211 - 15222 |
| a | 19.699 ± 0.002 Å |
| b | 13.0798 ± 0.0015 Å |
| c | 17.734 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4569.3 ± 0.9 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0796 |
| Residual factor for significantly intense reflections | 0.0488 |
| Weighted residual factors for significantly intense reflections | 0.1113 |
| Weighted residual factors for all reflections included in the refinement | 0.133 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4113182.cif |
| 178902 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/31. |
4113182.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113182.cif |
| 65603 | 2012-09-05 | cif/ Adding structures of 4113182 via cif-deposit CGI script. |
4113182.cif |
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Users of the data should acknowledge the original authors of the
structural data.