Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4134181
Preview
| Coordinates | 4134181.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H18 |
|---|---|
| Calculated formula | C22 H18 |
| SMILES | C12C(=C[C@@H]3[C@H](C=C1c1ccccc1)C3C=C2)c1ccccc1 |
| Title of publication | Boronate Ester Bullvalenes. |
| Authors of publication | Patel, Harshal D.; Tran, Thanh-Huyen; Sumby, Christopher J.; Pašteka, Lukáš F; Fallon, Thomas |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| Journal volume | 142 |
| Journal issue | 8 |
| Pages of publication | 3680 - 3685 |
| a | 5.9975 ± 0.0003 Å |
| b | 10.0967 ± 0.0005 Å |
| c | 13.1405 ± 0.0008 Å |
| α | 108.776 ± 0.005° |
| β | 90.715 ± 0.005° |
| γ | 96.917 ± 0.004° |
| Cell volume | 746.78 ± 0.07 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0547 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.1004 |
| Weighted residual factors for all reflections included in the refinement | 0.1066 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4134181.cif |
| 248706 | 2020-03-04 | cif/ Updating files of 4134168, 4134169, 4134170, 4134171, 4134172, 4134173, 4134174, 4134175, 4134176, 4134177, 4134178, 4134179, 4134180, 4134181 Original log message: Adding full bibliography for 4134168--4134181.cif. |
4134181.cif |
| 248137 | 2020-02-14 | cif/ Adding structures of 4134168, 4134169, 4134170, 4134171, 4134172, 4134173, 4134174, 4134175, 4134176, 4134177, 4134178, 4134179, 4134180, 4134181 via cif-deposit CGI script. |
4134181.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.