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Information card for entry 4113183
Preview
| Coordinates | 4113183.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H36 Br4 S6 Si4 |
|---|---|
| Calculated formula | C28 H36 Br4 S6 Si4 |
| SMILES | Brc1c2c(sc1[Si](C)(C)C)Sc1sc([Si](C)(C)C)c(Br)c1c1c(sc([Si](C)(C)C)c1Br)Sc1sc([Si](C)(C)C)c(Br)c21 |
| 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 | 18.6063 ± 0.0006 Å |
| b | 23.7325 ± 0.0008 Å |
| c | 18.6074 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 8216.5 ± 0.5 Å3 |
| Cell temperature | 112 ± 2 K |
| Ambient diffraction temperature | 112 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.039 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for significantly intense reflections | 0.0676 |
| Weighted residual factors for all reflections included in the refinement | 0.0716 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4113183.cif |
| 198632 | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
4113183.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. |
4113183.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113183.cif |
| 65604 | 2012-09-05 | cif/ Adding structures of 4113183 via cif-deposit CGI script. |
4113183.cif |
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Users of the data should acknowledge the original authors of the
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