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Information card for entry 7111704
Preview
| Coordinates | 7111704.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | octabutyl |
|---|---|
| Formula | C52 H80 S4 |
| Calculated formula | C52 H80 S4 |
| Title of publication | A novel synthesis of calix[4]thiophenes and calix[4]furans |
| Authors of publication | Lee, Gon-Ann; Wang, Wen-Chieh; Shieh, Minghuey; Kuo, Ting-Shen |
| Journal of publication | Chemical Communications |
| Year of publication | 2010 |
| Journal volume | 46 |
| Journal issue | 27 |
| Pages of publication | 5009 - 5011 |
| a | 8.9122 ± 0.0002 Å |
| b | 14.8833 ± 0.0004 Å |
| c | 20.4299 ± 0.0005 Å |
| α | 105.385 ± 0.002° |
| β | 98.135 ± 0.002° |
| γ | 92.298 ± 0.002° |
| Cell volume | 2577.91 ± 0.11 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1107 |
| Residual factor for significantly intense reflections | 0.0767 |
| Weighted residual factors for significantly intense reflections | 0.213 |
| Weighted residual factors for all reflections included in the refinement | 0.2419 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7111704.cif |
| 180231 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/17. |
7111704.cif |
| 96741 | 2014-01-29 | cif/ Adding structures of 7111698, 7111699, 7111700, 7111701, 7111702, 7111703, 7111704, 7111705 via cif-deposit CGI script. |
7111704.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.