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Information card for entry 7055764
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| Coordinates | 7055764.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | HbimcaIPr2HBr |
|---|---|
| Chemical name | 3,6-Di-tert-butyl-1,8-bis(3-isopropylimidazolium)carbazole dibromide |
| Formula | C35 H51 Br2 N5 O |
| Calculated formula | C35 H51 Br2 N5 O |
| SMILES | [Br-].CC(c1cc2c([nH]c3c(n4c[n+](C(C)C)cc4)cc(cc23)C(C)(C)C)c([n+]2cn(C(C)C)cc2)c1)(C)C.CC(C)O.[Br-] |
| Title of publication | Optimised synthesis of monoanionic bis(NHC)-pincer ligand precursors and their Li-complexes |
| Authors of publication | Jürgens, Eva; Buys, Kai N.; Schmidt, Anna-Theresa; Furfari, Samantha K.; Cole, Marcus L.; Moser, Michael; Rominger, Frank; Kunz, Doris |
| Journal of publication | New J. Chem. |
| Year of publication | 2016 |
| Journal volume | 40 |
| Journal issue | 11 |
| Pages of publication | 9160 |
| a | 13.0886 ± 0.0003 Å |
| b | 18.8973 ± 0.0005 Å |
| c | 15.2742 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3777.91 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0495 |
| Residual factor for significantly intense reflections | 0.0334 |
| Weighted residual factors for significantly intense reflections | 0.0655 |
| Weighted residual factors for all reflections included in the refinement | 0.0699 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7055764.cif |
| 188258 | 2016-11-08 | cif/ Updating files of 7055764, 7055765, 7055766, 7055767, 7055768, 7055769, 7055770, 7055771 Original log message: Adding full bibliography for 7055764--7055771.cif. |
7055764.cif |
| 186655 | 2016-09-20 | cif/ Adding structures of 7055764, 7055765, 7055766, 7055767, 7055768, 7055769, 7055770, 7055771 via cif-deposit CGI script. |
7055764.cif |
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Users of the data should acknowledge the original authors of the
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