Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7019700
Preview
| Coordinates | 7019700.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1-(1,3-di(tert-butyl)imidazol-3-ium-2-yl)-1-(9H-fluoren-9-yl-8a-ide)- 2,2-di(ethoxycarbonyl)ethane |
|---|---|
| Formula | C32 H38 N2 O4 |
| Calculated formula | C32 H38 N2 O4 |
| SMILES | O=C(OCC)C(=C([C-]1c2c(c3c1cccc3)cccc2)c1n(cc[n+]1C(C)(C)C)C(C)(C)C)C(=O)OCC |
| Title of publication | Synthesis and reactivity of electron poor allenes: formation of completely organic frustrated Lewis pairs. |
| Authors of publication | Palomas, David; Holle, Sigrid; Inés, Blanca; Bruns, Hans; Goddard, Richard; Alcarazo, Manuel |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 30 |
| Pages of publication | 9073 - 9082 |
| a | 13.7855 ± 0.0013 Å |
| b | 18.3094 ± 0.0012 Å |
| c | 21.682 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5472.6 ± 0.8 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0669 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1162 |
| Weighted residual factors for all reflections included in the refinement | 0.1296 |
| 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 |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7019700.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7019700.cif |
| 64282 | 2012-08-12 | cif/ Adding structures of 7019695, 7019696, 7019697, 7019698, 7019699, 7019700, 7019701, 7019702, 7019703, 7019704, 7019705 via cif-deposit CGI script. |
7019700.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.