Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1556409
Preview
| Coordinates | 1556409.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [{(Mes)N}(OCP)C]B[{N(2,6-iPr-C6H3)}2(CH)2] |
|---|---|
| Formula | C37 H47 B N3 O P |
| Calculated formula | C37 H47 B N3 O P |
| SMILES | P(=C=O)/C(=N\c1c(cc(cc1C)C)C)B1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C |
| Title of publication | Base induced isomerisation of a phosphaethynolato-borane: mechanistic insights into boryl migration and decarbonylation to afford a triplet phosphinidene |
| Authors of publication | Wilson, Daniel W. N.; Franco, Mauricio P.; Myers, William K.; McGrady, John E.; Goicoechea, Jose M. |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 3 |
| Pages of publication | 862 - 869 |
| a | 10.6925 ± 0.0003 Å |
| b | 19.6374 ± 0.0005 Å |
| c | 17.0321 ± 0.0005 Å |
| α | 90° |
| β | 101.118 ± 0.003° |
| γ | 90° |
| Cell volume | 3509.16 ± 0.17 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0666 |
| Residual factor for significantly intense reflections | 0.0567 |
| Weighted residual factors for significantly intense reflections | 0.1564 |
| Weighted residual factors for all reflections included in the refinement | 0.1675 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 257423 (current) | 2020-10-06 | cif/ Updating files of 1556409, 1556410, 1556411, 1556412, 1556413, 1556414, 1556415 Original log message: Adding full bibliography for 1556409--1556415.cif. |
1556409.cif |
| 247648 | 2020-02-04 | cif/ Updating files of 1556409, 1556410, 1556411, 1556412, 1556413, 1556414, 1556415 Original log message: Adding full bibliography for 1556409--1556415.cif. |
1556409.cif |
| 244871 | 2019-12-03 | cif/ Adding structures of 1556409, 1556410, 1556411, 1556412, 1556413, 1556414, 1556415 via cif-deposit CGI script. |
1556409.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.