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Information card for entry 4124158
Preview
| Coordinates | 4124158.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H12 B12 N Si |
|---|---|
| Calculated formula | C14 H27 B10 N Si |
| SMILES | [Si](N1c2c([C@@H]3[C]4567[C]89%10([C@H]13)[BH]134[BH]4%115[BH]5%126[BH]678[BH]78%12[BH]%12%115[BH]534[BH]391[BH]%1067[BH]8%1253)cccc2C)(C)(C)C.[Si](N1c2c([C@H]3[C]4567[C]89%10([C@@H]13)[BH]134[BH]4%115[BH]5%126[BH]678[BH]78%12[BH]%12%115[BH]534[BH]391[BH]%1067[BH]8%1253)cccc2C)(C)(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 | 10.6851 ± 0.0005 Å |
| b | 20.7939 ± 0.001 Å |
| c | 10.3533 ± 0.0004 Å |
| α | 90° |
| β | 118.622 ± 0.0012° |
| γ | 90° |
| Cell volume | 2019.23 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0612 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1361 |
| Weighted residual factors for all reflections included in the refinement | 0.1471 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
4124158.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. |
4124158.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. |
4124158.cif |
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Users of the data should acknowledge the original authors of the
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