Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4071879
Preview
| Coordinates | 4071879.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Compound-6 |
|---|---|
| Chemical name | 1,8-Diazabicyclo[5.4.0]-7-undecenium 3,4-benzo-1,2,5-oxasilaboratacyclopentene |
| Formula | C35 H49 B N2 O Si |
| Calculated formula | C37 H52 B N2 O1.5 Si |
| SMILES | [Si]1(O[B](c2c1cccc2)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(C)C.N12CCCCCC1=[NH+]CCC2.O1CCCC1 |
| Title of publication | Intramolecular Reaction of Silanol and Triarylborane: Boron−Aryl Bond Cleavage and Formation of a Si−O−B Heterocyle |
| Authors of publication | Kawachi, Atsushi; Zaima, Masatoshi; Yamamoto, Yohsuke |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 18 |
| Pages of publication | 4691 |
| a | 18.704 ± 0.0002 Å |
| b | 17.323 ± 0.0003 Å |
| c | 21.582 ± 0.0002 Å |
| α | 90° |
| β | 94.347 ± 0.001° |
| γ | 90° |
| Cell volume | 6972.65 ± 0.16 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 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 | 0.081 |
| Residual factor for significantly intense reflections | 0.0595 |
| Weighted residual factors for significantly intense reflections | 0.167 |
| Weighted residual factors for all reflections included in the refinement | 0.2012 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.134 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178607 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/18. |
4071879.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4071879.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071879.cif |
| 44091 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4071879 via cif-deposit CGI script. |
4071879.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.