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Information card for entry 7156400
Preview
Coordinates | 7156400.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 7,7-diethyl-8-methyl-7,8-dihydroimidazo[2',1':3,4][1,4,2]-diazaborinino[1,6,5-gh]purin-11-ium-7-uide |
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Formula | C13 H17 B N6 |
Calculated formula | C13 H17 B N6 |
Title of publication | Purine-substituted imidazolium mesomeric betaines and their tautomeric N-heterocyclic carbenes. Formation of a cyclic borane adduct. |
Authors of publication | Zhang, Jiaxi; Hübner, Eike G; Namyslo, Jan C.; Nieger, Martin; Schmidt, Andreas |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2018 |
Journal volume | 16 |
Journal issue | 36 |
Pages of publication | 6801 - 6808 |
a | 7.2834 ± 0.0004 Å |
b | 7.5733 ± 0.0004 Å |
c | 12.2004 ± 0.0007 Å |
α | 92.486 ± 0.002° |
β | 94.926 ± 0.002° |
γ | 96.678 ± 0.002° |
Cell volume | 664.96 ± 0.06 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0376 |
Residual factor for significantly intense reflections | 0.0361 |
Weighted residual factors for significantly intense reflections | 0.0938 |
Weighted residual factors for all reflections included in the refinement | 0.0952 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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