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Information card for entry 4083257
Preview
Coordinates | 4083257.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C28 H61 B10 N3 O |
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Calculated formula | C28 H61 B10 N3 O |
SMILES | O1N(C)C([N](=C1CC)[B]1234[BH]56[BH]781[BH]195[BH]526[BH]269[BH]981[BH]137[BH]452[BH]691)c1ccc(cc1)C.[N+](CCCC)(CCCC)(CCCC)CCCC |
Title of publication | 1,3-Dipolar Cycloaddition of Nitrones to a Nitrile Functionality incloso-Decaborate Clusters: A Novel Reactivity Mode for the Borylated C≡N Group |
Authors of publication | Mindich, Aleksey L.; Bokach, Nadezhda A.; Dolgushin, Fedor M.; Haukka, Matti; Lisitsyn, Leonid A.; Zhdanov, Andrey P.; Zhizhin, Konstantin Yu.; Miltsov, Serguei A.; Kuznetsov, Nikolay T.; Kukushkin, Vadim Yu. |
Journal of publication | Organometallics |
Year of publication | 2012 |
Journal volume | 31 |
Journal issue | 5 |
Pages of publication | 1716 |
a | 8.8825 ± 0.0006 Å |
b | 16.2365 ± 0.001 Å |
c | 24.5646 ± 0.0015 Å |
α | 90° |
β | 96.92 ± 0.001° |
γ | 90° |
Cell volume | 3516.9 ± 0.4 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0811 |
Residual factor for significantly intense reflections | 0.0532 |
Weighted residual factors for significantly intense reflections | 0.1249 |
Weighted residual factors for all reflections included in the refinement | 0.1468 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.