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Information card for entry 4124159
Preview
Coordinates | 4124159.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H21 B10 N |
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Calculated formula | C16 H21 B10 N |
SMILES | N1([C@@H]2[C]3456[C]789([C@@H]2c2c1cccc2)[BH]123[BH]3%104[BH]4%115[BH]567[BH]67%11[BH]%11%104[BH]423[BH]281[BH]956[BH]7%1142)c1ccccc1 |
Title of publication | Dearomative [2 + 2] Cycloaddition and Formal C-H Insertion Reaction of o-Carboryne with Indoles: Synthesis of Carborane-Functionalized Heterocycles. |
Authors of publication | Zhao, Da; Zhang, Jiji; Xie, Zuowei |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2015 |
Journal volume | 137 |
Journal issue | 29 |
Pages of publication | 9423 - 9428 |
a | 7.077 ± 0.002 Å |
b | 8.79 ± 0.003 Å |
c | 14.988 ± 0.005 Å |
α | 90° |
β | 100.256 ± 0.006° |
γ | 90° |
Cell volume | 917.5 ± 0.5 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0639 |
Residual factor for significantly intense reflections | 0.0472 |
Weighted residual factors for significantly intense reflections | 0.1103 |
Weighted residual factors for all reflections included in the refinement | 0.1214 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
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/4124159.html
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Users of the data should acknowledge the original authors of the
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