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Information card for entry 4113184
Preview
| Coordinates | 4113184.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C50 H42 Br4 S14 Si4 |
|---|---|
| Calculated formula | C50 H42 Br4 S14 Si4 |
| SMILES | s1c(c(Br)c2c3c4c5c6c7c(c(sc7sc6sc5Sc5sc6sc7sc(c(Br)c7c6c5c5c6c7c(Br)c(sc7sc6sc5Sc4sc3sc12)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)Br)[Si](C)(C)C.c1ccccc1 |
| 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 | 8.1993 ± 0.0003 Å |
| b | 10.5684 ± 0.0004 Å |
| c | 18.3955 ± 0.0007 Å |
| α | 91.34 ± 0.001° |
| β | 92.771 ± 0.001° |
| γ | 110.617 ± 0.001° |
| Cell volume | 1488.81 ± 0.1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0401 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.0698 |
| Weighted residual factors for all reflections included in the refinement | 0.0736 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| 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. |
4113184.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. |
4113184.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. |
4113184.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113184.cif |
| 65605 | 2012-09-05 | cif/ Adding structures of 4113184 via cif-deposit CGI script. |
4113184.cif |
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Users of the data should acknowledge the original authors of the
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