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Information card for entry 4075831
Preview
| Coordinates | 4075831.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 4,5-Dilithio-9,9-dimethylxanthene-1.5(tmeda) |
|---|---|
| Formula | C48 H72 Li4 N6 O2 |
| Calculated formula | C48 H72 Li4 N6 O2 |
| SMILES | [Li]12([N](CC[N]1(C)C)(C)C)[c]13cccc4[c]53[Li]361[O]5c1[c]5(cccc1C4(C)C)[Li]1([N](CC[N]1(C)C)(C)C)[c]14[c]78[Li]51([O]7c1c(ccc[c]261)C(c8ccc4)(C)C)[N](C)(CC[N]3(C)C)C |
| Title of publication | Synthesis, Structure, and Cyclic Voltammetry of 4,6-Bis(dimesitylboryl)dibenzofuran: Isolation of 4,6-Dilithiobenzofuran and 4,5-Dilithio-9,9-dimethylxanthene as tmeda Adducts |
| Authors of publication | Wang, Huadong; Gabbaï, François P. |
| Journal of publication | Organometallics |
| Year of publication | 2005 |
| Journal volume | 24 |
| Journal issue | 12 |
| Pages of publication | 2898 |
| a | 13.03 ± 0.002 Å |
| b | 17.639 ± 0.003 Å |
| c | 20.807 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4782.2 ± 1.4 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0733 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1329 |
| Weighted residual factors for all reflections included in the refinement | 0.1542 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4075831.cif |
| 178647 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/58. |
4075831.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4075831.cif |
| 50691 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4075831 via cif-deposit CGI script. |
4075831.cif |
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