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Information card for entry 7111701
Preview
| Coordinates | 7111701.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | tetraspirocyclooctyl |
|---|---|
| Formula | C48 H64 O4 |
| Calculated formula | C48 H64 O4 |
| SMILES | c12ccc(C3(CCCCCCC3)c3ccc(C4(CCCCCCC4)c4ccc(C5(CCCCCCC5)c5ccc(C61CCCCCCC6)o5)o4)o3)o2 |
| 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 | 12.3313 ± 0.0005 Å |
| b | 13.3044 ± 0.0004 Å |
| c | 13.9476 ± 0.0004 Å |
| α | 114.622 ± 0.002° |
| β | 95.568 ± 0.002° |
| γ | 93.06 ± 0.002° |
| Cell volume | 2059.22 ± 0.13 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1189 |
| Residual factor for significantly intense reflections | 0.0715 |
| Weighted residual factors for significantly intense reflections | 0.1943 |
| Weighted residual factors for all reflections included in the refinement | 0.2281 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.158 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
7111701.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. |
7111701.cif |
| 96741 | 2014-01-29 | cif/ Adding structures of 7111698, 7111699, 7111700, 7111701, 7111702, 7111703, 7111704, 7111705 via cif-deposit CGI script. |
7111701.cif |
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Users of the data should acknowledge the original authors of the
structural data.