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Information card for entry 7063173
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Coordinates | 7063173.cif |
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Original paper (by DOI) | HTML |
Formula | C19 H51 B12 N O2 |
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Calculated formula | C19 H51 B12 N O2 |
Title of publication | Carboxonium derivatives based on closo-dodecaborate anions [1,2-B12H10O2CR]−: synthesis and molecular orbital analysis |
Authors of publication | Kolbunova, Anastasia V.; Klyukin, Ilya N.; Novikov, Alexander S.; Nelyubin, Alexey V.; Zhdanov, Andrey P.; Kubasov, Alexey S.; Selivanov, Nikita A.; Bykov, Alexander Yu.; Zhizhin, Konstantin Yu.; Kuznetsov, Nikolay T. |
Journal of publication | New Journal of Chemistry |
Year of publication | 2024 |
Journal volume | 48 |
Journal issue | 18 |
Pages of publication | 8361 - 8370 |
a | 9.167 ± 0.006 Å |
b | 21.48 ± 0.03 Å |
c | 14.716 ± 0.016 Å |
α | 90° |
β | 95.05 ± 0.04° |
γ | 90° |
Cell volume | 2886 ± 5 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 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 | 0.1103 |
Residual factor for significantly intense reflections | 0.1063 |
Weighted residual factors for significantly intense reflections | 0.3803 |
Weighted residual factors for all reflections included in the refinement | 0.3888 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.904 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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