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Information card for entry 4124166
Preview
Coordinates | 4124166.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H21 B10 N |
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Calculated formula | C12 H21 B10 N |
SMILES | N1=C(C([C]2345[CH]678[BH]9%102[BH]2%113[BH]3%124[BH]456[BH]56%12[BH]%12%113[BH]3%102[BH]279[BH]845[BH]6%1232)(c2ccccc12)C)C |
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 | 6.7689 ± 0.0003 Å |
b | 12.4813 ± 0.0006 Å |
c | 19.7123 ± 0.0009 Å |
α | 99.976 ± 0.001° |
β | 98.355 ± 0.001° |
γ | 97.901 ± 0.001° |
Cell volume | 1600.04 ± 0.13 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 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 | 0.0648 |
Residual factor for significantly intense reflections | 0.0549 |
Weighted residual factors for significantly intense reflections | 0.1624 |
Weighted residual factors for all reflections included in the refinement | 0.1731 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
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/4124166.html
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Users of the data should acknowledge the original authors of the
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