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Information card for entry 4124162
Preview
| Coordinates | 4124162.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H19 B10 N |
|---|---|
| Calculated formula | C11 H19 B10 N |
| SMILES | n1(cc([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 |
| 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 | 13.907 ± 0.002 Å |
| b | 7.224 ± 0.001 Å |
| c | 15.485 ± 0.002 Å |
| α | 90° |
| β | 94.103 ± 0.003° |
| γ | 90° |
| Cell volume | 1551.7 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/n 1 |
| Hall space group symbol | -P 2yac |
| Residual factor for all reflections | 0.1954 |
| Residual factor for significantly intense reflections | 0.1111 |
| Weighted residual factors for significantly intense reflections | 0.2699 |
| Weighted residual factors for all reflections included in the refinement | 0.3312 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4124162.cif |
| 154643 | 2015-09-06 | cif/ Updating files of 4124154, 4124155, 4124156, 4124157, 4124158, 4124159, 4124160, 4124161, 4124162, 4124163, 4124164, 4124165, 4124166 Original log message: Adding full bibliography for 4124154--4124166.cif. |
4124162.cif |
| 152300 | 2015-07-21 | cif/ Adding structures of 4124154, 4124155, 4124156, 4124157, 4124158, 4124159, 4124160, 4124161, 4124162, 4124163, 4124164, 4124165, 4124166 via cif-deposit CGI script. |
4124162.cif |
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Users of the data should acknowledge the original authors of the
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