Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1560527
Preview
| Coordinates | 1560527.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H52 B20 |
|---|---|
| Calculated formula | C40 H52 B20 |
| SMILES | [BH]1234[BH]567[BH]89%10[BH]%11%12%13[C]%14279[C]23%11(C(=C3[C@](C%14)([C@@]7(C3=C([C]39%11%14[BH]%15%16%17[BH]%18%19%20[BH]%21%22%23[BH]%243([C]%11%17%20%22C7)[BH]37%23[BH]%11%19%21[BH]%17%16%18[BH]%169%15[BH]%14%243[BH]7%11%17%16)Cc3ccccc3)Cc3ccccc3)Cc3ccccc3)Cc3ccccc3)[BH]37%13[BH]9%10%12[BH]%1068[BH]615[BH]423[BH]79%106 |
| Title of publication | Tandem [4 + 2]/[2 + 2] cycloaddition of o-carboryne with enynes: facile construction of carborane-fused tricyclics |
| Authors of publication | Zhang, Jie; Xie, Zuowei |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| Journal volume | 12 |
| Journal issue | 15 |
| Pages of publication | 5616 - 5620 |
| a | 11.3287 ± 0.0004 Å |
| b | 11.3287 ± 0.0004 Å |
| c | 29.3678 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 3264.1 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 154 |
| Hermann-Mauguin space group symbol | P 32 2 1 |
| Hall space group symbol | P 32 2" |
| Residual factor for all reflections | 0.0555 |
| Residual factor for significantly intense reflections | 0.0514 |
| Weighted residual factors for significantly intense reflections | 0.123 |
| Weighted residual factors for all reflections included in the refinement | 0.1259 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 265935 (current) | 2021-06-05 | cif/ Updating files of 1560527, 1560528, 1560529, 1560530, 1560531, 1560532, 1560533, 1560534, 1560535, 1560536, 1560537, 1560538, 1560539 Original log message: Adding full bibliography for 1560527--1560539.cif. |
1560527.cif |
| 262139 | 2021-02-23 | cif/ Adding structures of 1560527, 1560528, 1560529, 1560530, 1560531, 1560532, 1560533, 1560534, 1560535, 1560536, 1560537, 1560538, 1560539 via cif-deposit CGI script. |
1560527.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.