Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1515187
Preview
| Coordinates | 1515187.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25.5 H17 B Cl F16 N O |
|---|---|
| Calculated formula | C25.5 H17 B Cl F16 N O |
| SMILES | ClCCl.Fc1c(c(F)c(F)c(F)c1F)[B]1(OC(C[C@H](C1)C1[C@H]([N+](=C(C=1)C)C)C)(C(F)(F)F)C(F)(F)F)c1c(F)c(F)c(F)c(F)c1F.Fc1c(c(F)c(F)c(F)c1F)[B]1(OC(C[C@@H](C1)C1[C@@H]([N+](=C(C=1)C)C)C)(C(F)(F)F)C(F)(F)F)c1c(F)c(F)c(F)c(F)c1F |
| Title of publication | Frustrated Lewis pair olefin addition reactions: P-, N-, C- and H-based nucleophilic additions to an olefin-tethered borane |
| Authors of publication | Zhao, Xiaoxi; Stephan, Douglas W. |
| Journal of publication | Chemical Science |
| Year of publication | 2012 |
| Journal volume | 3 |
| Journal issue | 6 |
| Pages of publication | 2123 |
| a | 11.938 ± 0.0009 Å |
| b | 15.0103 ± 0.0012 Å |
| c | 16.2877 ± 0.0013 Å |
| α | 108.689 ± 0.004° |
| β | 100.946 ± 0.004° |
| γ | 90.15 ± 0.004° |
| Cell volume | 2708.1 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1814 |
| Residual factor for significantly intense reflections | 0.0839 |
| Weighted residual factors for significantly intense reflections | 0.2375 |
| Weighted residual factors for all reflections included in the refinement | 0.2899 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1515187.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1515187.cif |
| 110895 | 2014-04-20 | cif/ Adding structures of 1515183, 1515184, 1515185, 1515186, 1515187, 1515188, 1515189, 1515190, 1515191 via cif-deposit CGI script. |
1515187.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.