Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4104934
Preview
| Coordinates | 4104934.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C41 H34 B F10 O P |
|---|---|
| Calculated formula | C41 H34 B F10 O P |
| SMILES | [P+]1(CC[B](OC1/C=C/c1ccccc1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C |
| Title of publication | Reactions of an Intramolecular Frustrated Lewis Pair with Unsaturated Substrates: Evidence for a Concerted Olefin Addition Reaction |
| Authors of publication | Cornelia M. Mömming; Silke Frömel; Gerald Kehr; Roland Fröhlich; Stefan Grimme; Gerhard Erker |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 12280 - 12289 |
| a | 9.4496 ± 0.0003 Å |
| b | 30.8893 ± 0.0011 Å |
| c | 12.4289 ± 0.0004 Å |
| α | 90° |
| β | 98.642 ± 0.002° |
| γ | 90° |
| Cell volume | 3586.7 ± 0.2 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0709 |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for significantly intense reflections | 0.1134 |
| Weighted residual factors for all reflections included in the refinement | 0.127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4104934.cif |
| 178795 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/49. |
4104934.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104934.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104934.cif |
| 30055 | 2011-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4104934 via cif-deposit CGI script. |
4104934.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.