Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4327474
Preview
| Coordinates | 4327474.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | N-(2-phenylethanoldithiazinane) |
|---|---|
| Chemical name | O-Dimethylchloroaluminum-O-dimethylaluminum-1-phenyl- -2-(1,3,5-dithiazinan-5-yl)-ethanolate |
| Formula | C15 H26 Al2 Cl N O S2 |
| Calculated formula | C15 H26 Al2 Cl N O S2 |
| SMILES | C1SC[N]2(CS1)CC(c1ccccc1)[O]([Al]2(C)C)[Al](C)(C)Cl |
| Title of publication | Organometallic Aluminum Compounds Derived from 2-(1,3,5-Dithiazinan-5-yl)ethanol Ligands1 |
| Authors of publication | Juan Carlos Gálvez-Ruiz; Henrich Nöth; Angelina Flores-Parra |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2003 |
| Journal volume | 42 |
| Pages of publication | 7569 - 7578 |
| a | 10.7851 ± 0.0003 Å |
| b | 14.4757 ± 0.0004 Å |
| c | 13.7653 ± 0.0003 Å |
| α | 90° |
| β | 103.001 ± 0.001° |
| γ | 90° |
| Cell volume | 2093.98 ± 0.09 Å3 |
| Cell temperature | 233 K |
| Ambient diffraction temperature | 233 K |
| Number of distinct elements | 7 |
| 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 | 0.0715 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.1318 |
| Weighted residual factors for all reflections included in the refinement | 0.1468 |
| 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 |
|---|---|---|---|
| 179377 (current) | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/74. |
4327474.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4327474.cif |
| 61279 | 2012-06-26 | cif/4 Fixing wrong year of publication of several entries (there was a mistake when these files were deposited) |
4327474.cif |
| 61245 | 2012-06-25 | cif/ Adding structures of 4327474 via cif-deposit CGI script. |
4327474.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.