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Information card for entry 4081167
Preview
| Coordinates | 4081167.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H72 Li4 O4 |
|---|---|
| Calculated formula | C40 H72 Li4 O4 |
| SMILES | [O]1(CCCC1)[Li]1234[CH]56=[C]71([C]12(=[CH]23[Li]571([O]1CCCC1)[CH]13=[C]57([C]89(=[CH]4([Li]6158[O]1CCCC1)[Li]2379[O]1CCCC1)CCCC)CCCC)CCCC)CCCC |
| Title of publication | 3-D Brick-Wall Polymeric Structure of TMEDA-Supported 1,4-Dilithio-1,3-Butadiene |
| Authors of publication | Zhang, Shaoguang; Zhan, Ming; Zhang, Wen-Xiong; Xi, Zhenfeng |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 14 |
| Pages of publication | 4020 |
| a | 25.138 ± 0.009 Å |
| b | 8.419 ± 0.003 Å |
| c | 20.378 ± 0.007 Å |
| α | 90° |
| β | 97.56 ± 0.006° |
| γ | 90° |
| Cell volume | 4275 ± 3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173.15 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1589 |
| Residual factor for significantly intense reflections | 0.1168 |
| Weighted residual factors for significantly intense reflections | 0.223 |
| Weighted residual factors for all reflections included in the refinement | 0.2453 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.18 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4081167.cif |
| 178700 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/11. |
4081167.cif |
| 88017 | 2013-08-27 | cif/ Adding structures of 4081167 via cif-deposit CGI script. |
4081167.cif |
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Users of the data should acknowledge the original authors of the
structural data.