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Information card for entry 4023790
Preview
Coordinates | 4023790.cif |
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Original paper (by DOI) | HTML |
Common name | 2-ethyl-pyrido[1,2-a][1,2,4]-triazol-2-ium hexafluorophosphate |
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Formula | C8 H10 B F4 N3 |
Calculated formula | C8 H10 B F4 N3 |
SMILES | [B](F)(F)(F)[F-].[n+]12c(nn(c2)CC)cccc1 |
Title of publication | Pyrido[1,2-a][1,2,4]triazol-3-ylidenes as a New Family of Stable Annulated N-Heterocyclic Carbenes: Synthesis, Reactivity, and Their Application in Coordination Chemistry and Organocatalysis |
Authors of publication | Yajun Ma; Siping Wei; Jingbo Lan; Jingzhi Wang; Rugang Xie; Jingsong You |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2008 |
Journal volume | 73 |
Pages of publication | 8256 - 8264 |
a | 11.439 ± 0.003 Å |
b | 7.1401 ± 0.0016 Å |
c | 13.216 ± 0.004 Å |
α | 90° |
β | 107.08 ± 0.02° |
γ | 90° |
Cell volume | 1031.8 ± 0.5 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1435 |
Residual factor for significantly intense reflections | 0.0534 |
Weighted residual factors for significantly intense reflections | 0.1306 |
Weighted residual factors for all reflections included in the refinement | 0.1601 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.942 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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