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Information card for entry 1565426
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1565426.cif |
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Original paper (by DOI) | HTML |
Formula | C16 H22 B9 N O |
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Calculated formula | C16 H22 B9 N O |
SMILES | O=C(C1[n+]2c([C]345[C]67(C)[BH]895[BH]5%104[BH]413[BH]13%11[H][BH]%1273[BH]369[BH]68%10[BH]541[BH]%11%1236)cccc2)c1ccccc1 |
Title of publication | Metal-catalyzed B–H acylmethylation of pyridylcarboranes: access to carborane-fused indoliziniums and quinoliziniums |
Authors of publication | Cao, Hou-Ji; Wei, Xing; Sun, Fangxiang; Zhang, Xiaolei; Lu, Changsheng; Yan, Hong |
Journal of publication | Chemical Science |
Year of publication | 2021 |
a | 12.6535 ± 0.0005 Å |
b | 21.2265 ± 0.0009 Å |
c | 15.7104 ± 0.0006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4219.6 ± 0.3 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296.15 K |
Number of distinct elements | 5 |
Space group number | 41 |
Hermann-Mauguin space group symbol | A e a 2 |
Hall space group symbol | A 2 -2ab |
Residual factor for all reflections | 0.071 |
Residual factor for significantly intense reflections | 0.0597 |
Weighted residual factors for significantly intense reflections | 0.1577 |
Weighted residual factors for all reflections included in the refinement | 0.1661 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1565426.html
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Users of the data should acknowledge the original authors of the
structural data.