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Information card for entry 7052562
Preview
| Coordinates | 7052562.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C16 H10 Br2 F4 S2 |
|---|---|
| Calculated formula | C16 H10 Br2 F4 S2 |
| SMILES | Brc1c2CSCc3c(c(c(c(c3F)F)CSCc(c1)c(Br)c2)F)F |
| Title of publication | Substituted diethynyldithia[3.3]paracyclophanes—synthetically more accessible new building blocks for molecular scaffolding |
| Authors of publication | Xia, Jian-Long; Zhang, Chan; Zhu, Xingxun; Ou, Yaping; Jin, Guo-Jun; Yu, Guang-ao; Liu, Sheng Hua |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2011 |
| Journal volume | 35 |
| Journal issue | 1 |
| Pages of publication | 97 |
| a | 25.726 ± 0.002 Å |
| b | 28.737 ± 0.003 Å |
| c | 9.0939 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6723 ± 1.1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0955 |
| Residual factor for significantly intense reflections | 0.0754 |
| Weighted residual factors for significantly intense reflections | 0.1728 |
| Weighted residual factors for all reflections included in the refinement | 0.1829 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.963 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7052562.cif |
| 180079 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/25. |
7052562.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052562.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052562.cif |
| 14952 | 2011-03-12 | ../uploads/cif-deposit/cod/cif Adding structures of 7052562 via cif-deposit CGI script. |
7052562.cif |
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Users of the data should acknowledge the original authors of the
structural data.